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[ CAS No. 38041-19-9 ] {[proInfo.proName]}

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Chemical Structure| 38041-19-9
Chemical Structure| 38041-19-9
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Product Citations

Product Citations

Rosko, Michael C. ; Espinoza, Eli M. ; Arteta, Sarah , et al. DOI: PubMed ID:

Abstract: Four Cu(I) bis(phenanthroline) photosensitizers formulated from a new ligand structural motif (Cu1-Cu4) coded according to their 2,9-substituents were synthesized, structurally characterized, and fully evaluated using steady-state and time-resolved absorption and photoluminescence (PL) measurements as well as electrochem. The 2,9-disubstituted-3,4,7,8-tetramethyl-1,10-phenanthroline ligands feature the following six-membered ring systems prepared through photochem. synthesis: 4,4-dimethylcyclohexyl (1), tetrahydro-2H-pyran-4-yl (2), tetrahydro-2H-thiopyran-4-yl (3), and 4,4-difluorocyclohexyl (4). Universally, these Cu(I) metal-to-ligand charge transfer (MLCT) chromophores display excited-state lifetimes on the microsecond time scale at room temperature, including the three longest-lived homoleptic cuprous phenanthroline excited states measured to date in de-aerated CH2Cl2, τ = 2.5-4.3μs. This series of mols. also feature high PL quantum efficiencies (ΦPL = 5.3-12% in CH2Cl2). Temperature-dependent PL lifetime experiments confirmed that all these mols. exhibit reverse intersystem crossing and display thermally activated delayed PL from a 1MLCT excited state lying slightly above the 3MLCT state, 1050-1490 cm-1. Ultrafast and conventional transient absorption measurements confirmed that the PL originates from the MLCT excited state, which remains sterically arrested, preventing an excessive flattening distortion even when dissolved in Lewis basic CH3CN. Combined PL and electrochem. data provided evidence that Cu1-Cu4 are highly potent photoreductants (Eox* = -1.73 to -1.62 V vs Fc+/0 in CH3CN), whose potentials are altered solely based on which heteroatoms or substituents are resident on the 2,9-appended ring derivatives It is proposed that long-range electronic inductive effects are responsible for the systematic modulation observed in the PL spectra, excited-state lifetimes, and the ground state absorption spectra and redox potentials. Cu1-Cu4 quant. follow the energy gap law, correlating well with structurally related cuprous phenanthrolines and are also shown to triplet photosensitize the excited states of 9,10-diphenylanthracene with bimol. rate constants ranging from 1.61 to 2.82 x 108 M-1 s-1. The ability to tailor both photophys. and electrochem. properties using long-range inductive effects imposed by the 2,9-ring platforms advocates new directions for future MLCT chromophore discovery.

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Product Details of [ 38041-19-9 ]

CAS No. :38041-19-9 MDL No. :MFCD02179436
Formula : C5H11NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AHVQYHFYQWKUKB-UHFFFAOYSA-N
M.W : 101.15 Pubchem ID :419223
Synonyms :

Calculated chemistry of [ 38041-19-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.83
TPSA : 35.25 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : -0.31
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 0.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.27
Solubility : 54.1 mg/ml ; 0.535 mol/l
Class : Very soluble
Log S (Ali) : 0.03
Solubility : 108.0 mg/ml ; 1.07 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.34
Solubility : 46.0 mg/ml ; 0.455 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 38041-19-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P312+P330-P303+P361+P353-P305+P351+P338+P310-P370+P378-P403+P235-P501 UN#:1993
Hazard Statements:H226-H302-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 38041-19-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 38041-19-9 ]

[ 38041-19-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 38041-19-9 ]
  • [ 33024-60-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; butan-1-ol;Product distribution / selectivity; To a flask having an inner volume of 100 ml, made of glass and equipped with a stirring device, a thermometer and a reflux condenser were charged 30.0 g (158.7 mmol) of 4-hydrazinotetrahydropyran hydrochloride with a purity of 99percent and synthesized in the same manner as in Example 2(1), 3.0 g (0.70 mmol calculated as palladium atom) of 5percent by weight palladium/carbon (50percent wet product) and 150 ml of ethanol, and the mixture was reacted at 75°C for 24 hours under hydrogen atmosphere (0.1 MPa. After completion of the reaction, the reaction mixture was cooled to room temperature and filtered, and the filtrate was concentrated under reduced pressure. When the concentrate was analyzed (internal standard method) by gas chromatography, 15.9 g (Reaction yield: 72percent) of 4-aminotetrahydropyran was found to be formed. Then, 200 ml of n-butyl alcohol and 17.4 g (166.8 mmol) of 12 mol/l hydrochloric acid were added to the concentrate, and the mixture was concentrated under reduced pressure to obtain 14.3 g (Isolation yield: 65percent) of 4-aminotetrahydropyran hydrochloride with a purity of 98percent (areal percentage by gas chromatography) as white crystals. Physical properties of the 4-aminotetrahydropyran hydrochloride were the same as those in Example 2(2).; To a flask having an inner volume of 100 ml, made of glass and equipped with a stirring device, a thermometer and a reflux condenser were charged 1.0 g (5.55 mmol) of 4-hydrazinotetrahydropyran hydrochloride with a purity of 99percent and synthesized in the same manner as in Example 2(1), 6.2 ml of ethanol, 1.2 ml (1.20 mmol) of 1 mol/l aqueous sodium hydroxide solution and 1.5 g (10 mmol) of copper (I) oxide, and the mixture was reacted at 65°C for 1 hour. After completion of the reaction, the reaction mixture was cooled to room temperature and filtered, and the filtrate was concentrated under reduced pressure. When the concentrate was analyzed (internal standard method) by gas chromatography, 0.47 g (Reaction yield: 50percent) of 4-aminotetrahydropyran was found to be formed. Then, 5 ml of n-butyl alcohol and 10 ml (12.0 mmol) of 12 mol/l hydrochloric acid were added to the concentrate, and the resulting mixture was concentrated under reduced pressure to obtain 0.42 g (Isolation yield: 45percent) of 4-aminotetrahydropyran hydrochloride with a purity of 98percent (areal percentage by gas chromatography) as white crystals. Physical properties of the 4-aminotetrahydropyran hydrochloride were the same as those in Example 2(2).
With hydrogenchloride; In water;Industry scale;Product distribution / selectivity; To a flask having an inner volume of 20 L, made of glass and equipped with a stirring device, a thermometer, a dropping funnel and a reflux condenser were charged 5873 g (115 mol) of 98percent aqueous hydrazine solution and 2072 ml of ethanol, and the mixture was heated to 75°C with stirring. Then, a solution in which 2136 g (11.5 mol) of tetrahydropyranyl-4-methanesulfonate with a purity of 70percent had been dissolved in 2072 ml of ethanol was gradually added dropwise to the mixture, and the mixture was reacted at the same temperature for 4 hours with stirring. After completion of the reaction, the mixture was cooled to room temperature to obtain a reaction mixture comprising 4-hydrazinotetrahydropyran as a main product. Then, to a flask having an inner volume of 20 L, made of glass and equipped with a stirring device, a thermometer, a dropping funnel and a reflux condenser were charged 414.4 g (4.6 mol calculated as nickel atom) of 65percent by weight developed Raney nickel and 2072 ml of water, and the mixture was heated up to 60°C with stirring. Then, the reaction mixture was gradually added dropwise, and the resulting mixture was reacted at 80°C for 2 hours with stirring. After completion of the reaction, the reaction mixture was cooled up to 40°C, Raney nickel was filtered off, and the filtrate was concentrated under reduced pressure to obtain 818.0 g of the reaction solution containing 4-aminotetrahydropyran as a main product. To a flask having an inner volume of 20 L, made of glass and equipped with a stirring device, a thermometer, a dropping funnel, a reflux condenser and a distillation device under reduced pressure were charged the above reaction solution, 2072 ml (10.9 mol) of tetraethylenepentamine and 4100 ml of n-butyl alcohol, and the mixture was stirred at 80°C for 2 hours under reduced pressure. Then, 4-aminotetrahydropyran and n-butyl alcohol were removed by azeotropic distillation under reduced pressure. Thereafter, 4100 ml of n-butyl alcohol was added again, 4-aminotetrahydropyran and n-butyl alcohol were removed by azeotropic distillation under reduced pressure. This operation was repeated to three times to obtain 15000 ml of a distilled solution in total. To the distilled solution was added 575 ml (6.90 mol) of conc. hydrochloric acid, and then, the mixture was concentrated under reduced pressure. To the concentrate was again added 8200 ml of n-butyl alcohol, and water and n-butyl alcohol were removed by azeotropic distillation under reduced pressure. Then, 7460 ml of n-butyl alcohol and 3730 ml of ethanol were added to the residue, and the resulting mixture was once heated up to 115°C and stirred, then, it was gradually cooled to -5°C and stirred for 30 minutes. After the filtration, the filtrate was washed with cooled toluene and dried to obtain 788.9 g (Isolation yield based on tetrahydropyranyl-4-methanesulfonate: 50percent) of 4-aminotetrahydropyran hydrochloride with a purity of 99percent (internal standard method by gas chromatography) as white needle-like crystals. Physical properties of the 4-aminotetrahydropyran hydrochloride were the same as those in Example 2(2).
  • 2
  • [ 38041-19-9 ]
  • [ 156866-52-3 ]
  • [ 874888-73-0 ]
YieldReaction ConditionsOperation in experiment
With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; Boc2O was added in one portion at r.t. to a solution of (4-aminomethyl-phenyl)-methanol Compound 3a (21.2 mmol, 2.9 g) in CH2C12 (100 mL). The resulting solution wasstirred for 48h, then washed with a 10percent citric acid solution (50 mL) followed by brine. Theorganic layer was separated, then dried over Na2SC>4 and filtered. The solvent was removed invacua to obtain (4-hydroxymethyl-benzyl)-carbamic acid tert-butyl ester Compound 3b as awhite solid (5.2 g, 99percent yield), which was used in the next step without further purification.MnO2 (9.6 g) was added to a solution of Compound 3b (21.2 mmol, 5.2 g) inchloroform (60 mL), forming a black suspension that was stirred at r.t. overnight then filteredthrough a pad of celite. The solvent was evaporated in vacua to obtain (4-forinyl-benzyl)-carbamic acid tert-butyl ester Compound 3c as a white solid (4.3 g, 87percent yield), which was usedin the next step without purification.; NaB(OAc)3H (2.8 mmol, 0.58 g) was added to a mixture of Compound 3c (2.6 mmol,0.6 g) and tetrahydro-pyran-4-ylamine Compound 3d (2.6 mmol, 0.26 g) in CH2C12 (25 mL)and the resulting suspension was stirred at r.t. An aliquot of the reaction mixture showed theformation of product (MS m/e 321; 100percent). An aqueous solution of formaldehyde (37percentsolution, 8.6 mmol, 0.7 mL) was added to the reaction mixture, followed by NaB(OAc)3H (2.8mmol, 0.58 g) added in one portion under ice cooling. The reaction mixture was stirred at r.t.for about 2h, then made basic with a 2N NaOH solution and extracted with CH2C12. Theorganic layer was washed with brine, then separated and dried over Na2SO4. The drying agentwas filtered and the solvent was removed in vacua to yield (4-[methyl-(tetrahydro-pyran-4-yl)-amino]-methyl}-benzyl)-carbamic acid tert-butyl ester Compound 3e as a pale yellow oil.MS m/e 235 (M+H, 100percent). The product was purified by column chromatography (4:1CH2Cl2:MeOH) to yield a colorless oil (0.52 g, 59percent yield).; Compound 3e was dissolved in CH2Cl2, then HC1 in dioxane was added and themixture was stirred at r.t. for 12 hrs. The solvent was removed and the gummy residue wasmade basic with 2N NaOH and extracted with EtOAc. The organic layer was washed withbrine, then separated and dried over Na2SO4. The drying agent was filtered and the solvent wasremoved in vacua to obtain (4-aminomethyl-benzyl)-methyl-(tetrahydro-pyran-4-yl)-amineCompound 3f as a pale yellow oil (0.3 g, 83percent yield). MS m/e 235 (M+H, 100percent).; A solution of 3-(3-trifluoromethyl-phenyl)-acryloyl chloride Compound 3g (0.3 mrnol,0.07 g) in THF (2 mL) was added dropwise to a solution of Compound 3f (0.2 mmol, 0.05 g)and Et3N (0.8 mmol, 0.14 mL) in THF (10 mL) at 0°C. The resulting suspension was allowedto warm to r.t. overnight. The reaction mixture was made basic with a 2N NaOH solution andextracted with EtOAc (25 mL). The aqueous layer was extracted with EtOAc (2X10 mL) andthe organic layers were washed with brine, then dried over Na2SO4 and filtered. The solventwas removed in vacua to yield a yellow solid (with methane) as the product. The crude productwas purified by preparative TLC (9:1 EtOAc-.MeOH, Rf = 0.2) to yield N-(4-[methyl-(tetrahydro-pyran-4-yi)-amino]-methyl}-benzyi)-3-(3-trifluoromethyl-phenyl)-acrylamideCompound 3h (0.06 g, 49percent yield). MS m/e 433 (M+H, 100percent).; Mel (0.08 mL, 1.28 mmol) was added dropwise to a solution of Compound 3h (0.07mmol, 0.03 g) in a mixture of acetone:acetonitrile (2 mL). The resulting solution was stirred atr.t. for 24h to provide a residue. The residue was washed with ether (2x 1 mL) and dried undera high vacuum to provide Compound 64 (0.04 g, 93percent yield) as an iodide salt. MS m/e 584(M+H, 100percent).
With sodium tris(acetoxy)borohydride; In dichloromethane; at 20℃; NaB(OAc)3H (2.8 mmol, 0.58 g) was added to a mixture of Compound 3c (2.6 mmol, 0.6 g) and tetrahydro-pyran-4-ylamine Compound 3d (2.6 mmol, 0.26 g) in CH2Cl2 (25 mL) and the resulting suspension was stirred at r.t. An aliquot of the reaction mixture showed the formation of product (MS m/e 321; 100percent). An aqueous solution of formaldehyde (37percent solution, 8.6 mmol, 0.7 mL) was added to the reaction mixture, followed by NaB(OAc)3H (2.8 mmol, 0.58 g) added in one portion under ice cooling. The reaction mixture was stirred at r.t. for about 2 h, then made basic with a 2N NaOH solution and extracted with CH2Cl2. The organic layer was washed with brine, then separated and dried over Na2SO4. The drying agent was filtered and the solvent was removed in vacuo to yield (4-[methyl-(tetrahydro-pyran-4-yl)-amino]-methyl}-benzyl)-carbamic acid tert-butyl ester Compound 3e as a pale yellow oil. MS m/e 235 (M+H, 100percent). The product was purified by column chromatography (4:1 CH2Cl2:MeOH) to yield a colorless oil (0.52 g, 59percent yield).
  • 3
  • [ 38041-19-9 ]
  • [ 579514-75-3 ]
  • C16H22N2O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In ethanol; General procedure: To a solution fo <strong>[579514-75-3]tert-butyl 4-fluoro-3-nitrobenzoate</strong> (560 mg, 2.3 mmol) in 20mL of EtOH were added butan-1-amine (853 mg, 11.6 mmol) and stirred at rt for 2 h.The reaction mixture was concentrated to dryness, and the residue was dissolved inEtOAc (10 x 3 mL) and washed with brine (10 mL). The combined organic layerswere dried over MgSO4, and concentrated in vacuo to afford the product tert-butyl 4-(butylamino)-3-nitrobenzoate (35b) as yellow-orange solid (490 g, 72% yield).
  • 4
  • [ 38041-19-9 ]
  • [ 1131912-76-9 ]
  • 5
  • [ 38041-19-9 ]
  • [ 31872-62-5 ]
  • 3-nitro-N-(tetrahydro-2H-pyran-4-yl)pyridin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
30.2% With N-ethyl-N,N-diisopropylamine; In ethanol; at 90℃; for 18h;Sealed tube; To a 75 ml sealed flask with teflon screw cap was added <strong>[31872-62-5]4-methoxy-3-nitropyridine</strong> (6.86 g, 44.5 mmol), tetrahydro-2H-pyran-4-amine (3.07 ml, 29.7 mmol), absolute EtOH (49.4 ml) and Hunig's Base (7.77 ml, 44.5 mmol) then the vessel was tightly sealed and heated in a 90 °C oil bath for 18 h. The reaction was cooled to 0 °C and the yellow precipitate was collected and washed with hexanes. The solid was dried in vacuo (2.0 g, 8.96 mmol, 30.2percent yield). 1H NMR (600 MHz, DMSO-d6) delta 9.03 (s, 1H), 8.27 (dd, J = 6.2, 0.8 Hz, 1H), 8.02 (d, J = 7.9 Hz, 1H), 7.15 (d, J = 6.3 Hz, 1H), 3.96 - 3.90 (m, 1H), 3.87 (ddd, J = 12.1, 4.2, 2.7 Hz, 2H), 3.47 (td, J = 11.6, 2.2 Hz, 2H), 1.89 (ddd, J = 12.6, 4.5, 2.2 Hz, 2H), 1.71 - 1.59 (m, 2H).
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