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[ CAS No. 1517-69-7 ] {[proInfo.proName]}

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Chemical Structure| 1517-69-7
Chemical Structure| 1517-69-7
Structure of 1517-69-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1517-69-7 ]

CAS No. :1517-69-7 MDL No. :MFCD00064263
Formula : C8H10O Boiling Point : -
Linear Structure Formula :HOCH(CH3)C6H5 InChI Key :WAPNOHKVXSQRPX-SSDOTTSWSA-N
M.W : 122.16 Pubchem ID :637516
Synonyms :

Calculated chemistry of [ 1517-69-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.38
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.65

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.47 mg/ml ; 0.012 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 4.34 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.752 mg/ml ; 0.00615 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1517-69-7 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P501-P264-P280-P361+P364-P332+P313-P302+P352+P312-P305+P351+P338+P310-P405 UN#:2922
Hazard Statements:H311-H315-H318 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1517-69-7 ]

* 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 [ 1517-69-7 ]

[ 1517-69-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 93222-42-5 ]
  • [ 98-86-2 ]
  • [ 1445-91-6 ]
  • [ 1517-69-7 ]
  • 2
  • (±)-1-phenethylpentanoate [ No CAS ]
  • [ 71-36-3 ]
  • [ 591-68-4 ]
  • [ 1517-69-7 ]
  • [ 16197-93-6 ]
  • 3
  • [ 1517-69-7 ]
  • [ 91182-60-4 ]
  • [ 1228690-37-6 ]
YieldReaction ConditionsOperation in experiment
83% With diphenyl phosphoryl azide; triethylamine; In toluene; at 80℃; for 3h; To a solution of compound XLV-1 (8 g, 28.08 mmol) in dry toluene (150 mL) was added compound XLV-2 (1.58 g, 10.1 mmol), triethylamine (8.0 mL) and DPPA (9.2 g, 33.6 mmol). The reaction mixture was heated to 80 C for 3 hours. The mixture was diluted with EtOAc (50 mL), washed with brine, dried over Na2S04, filtered and concentrated. The residue was purified by column chromatography (PE/EA = 10 IX) to give compound XLV-3 (9.4 g, yield: 83 %). MS (ESI) m/z (M+H)+ 402.0.
With diphenyl phosphoryl azide; triethylamine; In toluene; at 75℃; for 2h; Step 2: [5-(4-Bromo-phenyl)-3-methyl-isoxazol-4-yl]-carbamic acid (R)-1-phenyl-ethyl ester5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid (25 g, 88.7 mmol) in toluene (500 mL) was added triethylamine (18.5 mL, 133 mmol), followed by diphenylphosphoryl azide (22.1 mL, 101.9 mmol). (R)-(+)-1-Phenylethyl alcohol (11.9 mL, 97.5 mmol) was added, and the reaction was stirred at 75 C. for 2 hours. The mixture was partitioned between EtOAc and H2O and filtered through Celite. The aqueous layer was extracted with EtOAc, and the combined organic layers were dried over MgSO4, filtered, and concentrated to give the title compound.
With diphenyl phosphoryl azide; triethylamine; In toluene; at 80℃; for 4h; 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid (2.Og, 7.09mmol) and triethylamine (0.99mL, 7.09mmol) were dissolved in toluene (5OmL). Diphenylphosphoryl azide (1.5mL, 7.09mmol) was added, followed by (R)-(+)-l- phenylethyl alcohol (0.865g, 7.09mmol; commercially available or prepared using procedures desribed herein or in the literature: e.g. E.J. Corey et al. J. Am. Chem. 1987, 109, 5551-5553), and the reaction was stirred at 8O0C for 4 hours. The mixture was concentrated, and the residue was purified by silica gel chromatography to give the title compound.
With diphenyl phosphoryl azide; triethylamine; In toluene; at 75℃; for 2h;Product distribution / selectivity; Step 2: [5-(4-Bromo-phenyl)-3-methyl-isoxazol-4-yl]-carbamic acid (R)-l-phenyl-ethyl ester[00483] 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid (25g, 88.7mmol) in toluene (500mL) was added triethylamine (18.5mL, 133mmol), followed by diphenylphosphoryl azide (22.1mL, 101.9mmol). (R)-(+)- 1 -Phenylethyl alcohol (11.9mL, 97.5mmol) was added, and the reaction was stirred at 75C for 2 hours. The mixture was partitioned between EtOAc and H 0 and filtered through Celite. The aqueous layer was extracted with EtOAc, and the combined organic layers were dried over MgS04, filtered, and concentrated to give the title compound.
With diphenyl phosphoryl azide; triethylamine; In toluene; at 80℃; for 4h; Step 5: [5-(4-Bromo-phenyl)-3-methyl-isoxazol-4-yl]-carbamic acid (R)-l-phenyl-ethyl ester: 5-(4-Bromo-phenyl)-3-methyl-isoxazole-4-carboxylic acid (2.0g, 7.09mmol) and triethylamine (0.99mL, 7.09mmol) were dissolved in toluene (50mL). Diphenylphosphoryl azide (1.5mL, 7.09mmol) was added, followed by (R)-(+)- 1 -phenylethyl alcohol (0.865g, 7.09mmol; commercially available or prepared using procedures desribed herein or in the literature: e.g. E.J. Corey et al. J. Am. Chem. 1987, 109, 5551-5553), and the reaction was stirred at 80C for 4 hours. The mixture was concentrated, and the residue was purified by silica gel chromatography to give the title compound.

  • 4
  • [ 84547-84-2 ]
  • [ 1517-69-7 ]
  • [ 1396007-83-2 ]
YieldReaction ConditionsOperation in experiment
With diphenyl phosphoryl azide; triethylamine; In toluene; at 80℃; for 1.0h; <strong>[84547-84-2]4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid</strong> (787.2 mg, 3.84 mmol), DPPA (1.16 g, 4.22 mmol), (R)-l-phenylethanol (491 mg, 4.02 mmol) and TEA (1.10 mL, 7.68 mmol) were combined in 15 mL of toluene to give a clear solution. The mixture was heated to 80 °C and stirred for 1 fir. Solvents were evaporated and the residue was extracted with ethyl acetate and sodium bicarbonate solution. The organic layer was dried and evaporated to give an oily material (1.38 g). TLC indicated no UV absorption. 1H-NMR of the crude material indicated 75percent desired compound as 4-bromo-2-methyl-2H-pyrazol-3-yl-carbamic acid (R)-l-phenyl-ethyl ester. LRMS calcd for Ci3Hi4BrN302 (m/e) 324.0, obsd 323.0 (M-H, ES-).
  • 5
  • [ 55589-47-4 ]
  • [ 1517-69-7 ]
  • [ 54010-75-2 ]
  • [ 1539-42-0 ]
  • [ 75-05-8 ]
  • C29H31N5OZn(2+) [ No CAS ]
  • 6
  • [ 54221-96-4 ]
  • [ 1517-69-7 ]
  • [ 54010-75-2 ]
  • [ 1539-42-0 ]
  • [ 75-05-8 ]
  • C29H31N5O2Zn(2+) [ No CAS ]
  • 7
  • [ 2012-74-0 ]
  • [ 1517-69-7 ]
  • C18H21ClO [ No CAS ]
YieldReaction ConditionsOperation in experiment
74% With 2,4,6-trimethyl-pyridine; silver(I) hexafluorophosphate; tert-butylammonium hexafluorophosphate(V); In dichloromethane; at 20℃; for 3h;Electrolysis; Molecular sieve; General procedure: With no precautions to exclude air or moisture, the ElectraSyn vial (5 ml) with a stir bar was charged with carboxylic acid (0.2 mmol, 1.0 equiv.), alcohol (0.6 mmol, 3.0 equiv.), 2,4,6-collidine (0.6 mmol, 3.0 equiv.), nBu4NPF6 (0.3 mmol, 1.5 equiv.), 3 A molecular sieves (150 mg), AgPF6 (0.3 mmol, 1.5 equiv.) and CH2Cl2 (3.0 ml). The ElectraSyn vial cap equipped with anode (graphite) and cathode (graphite) were inserted into the mixture. After pre-stirring for 15 min, the reaction mixture was electrolysed at a constant current of 10 mA for 3 h. The ElectraSyn vial cap was removed, and electrodes were rinsed with Et2O (2 ml), which was combined with the crude mixture. Then, the crude mixture was further diluted with Et2O (30 ml). The resulting mixture was washed with 2 M HCl (20 ml) and NaHCO3 (aq.) (20 ml), dried over Na2SO4 and concentrated in vacuo. The crude material was purified by preparative thin-layer chromatography to furnish the desired product. Full experimental details and characterization of new compounds can be found in the Supplementary Information.
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