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[ CAS No. 15852-73-0 ] {[proInfo.proName]}

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Chemical Structure| 15852-73-0
Chemical Structure| 15852-73-0
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Product Details of [ 15852-73-0 ]

CAS No. :15852-73-0 MDL No. :MFCD00004629
Formula : C7H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FSWNRRSWFBXQCL-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :85141
Synonyms :

Calculated chemistry of [ 15852-73-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.27
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : -3.52
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 2.3
Log Po/w (SILICOS-IT) : 2.37
Consensus Log Po/w : 1.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.79
Solubility : 1150.0 mg/ml ; 6.18 mol/l
Class : Highly soluble
Log S (Ali) : 3.68
Solubility : 888000.0 mg/ml ; 4750.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.156 mg/ml ; 0.000832 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 15852-73-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 15852-73-0 ]

* 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 [ 15852-73-0 ]

[ 15852-73-0 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 15852-73-0 ]
  • [ 69605-90-9 ]
  • 2
  • [ 60-29-7 ]
  • [ 15852-73-0 ]
  • [ 98-80-6 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate;palladium diacetate; In water; acetone; A m-phenylbenzyl alcohol To a solution of m-bromobenzyl alcohol (5.0 g, 27 mmol), phenylboronic acid (3.3 g, 27 mmol) and potassium carbonate (9.2 g, 67 mmol) in a mixture of degassed acetone (50 mL) and degassed water (45 mL) under nitrogen was added palladium acetate (12 mg, 0.53 mmol) in degassed acetone (14 mL). The solution was heated to 65 C. for 16 hours under nitrogen. On cooling, ethyl ether (120 mL) was added and the layers were separated. The aqueous layer was washed with ethyl ether. The combined ether layer was washed with brine, dried (MgSO4), filtered and concentrated. The residue was purified by flash chromatography eluding with ethyl acetate:hexanes; 1:10-1:1. Fractions containing the product were combined and concentrated to give compound A (4.9 g), as a white solid. MS: (M+H)+=185.
  • 3
  • ethyl 3-(3-phenylphenyl)-2-propenoate [ No CAS ]
  • [ 15852-73-0 ]
  • [ 98-80-6 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In dichloromethane; ethyl acetate; toluene; Step A Synthesis of 3-phenylphenylmethanol as an intermediate This compound was prepared in a manner analogous to that of Example 4, Step B, using 10.0 grams (0.054 mole) of 3-bromophenyl-methanol, 7.2 grams (0.059 mole) of phenylboronic acid, 0.25 gram (catalyst) of tetrakis(triphenylphosphine)palladium(0), and 66 mL (0.135 mole) of aqueous 2M sodium carbonate in 50 mL of toluene. The crude product from this reaction was combined with a previous smaller run conducted on 4.6 grams (0.020 mole) of 3-bromophenylmethanol. The combination was subjected to column chromatography on silica gel. Elution was accomplished using 20:1 methylene chloride and ethyl acetate. The appropriate fractions were combined and concentrated under reduced pressure, yielding 12.9 grams of 3-phenylphenylmethanol. The NMR spectrum was consistent with the proposed structure.
  • 4
  • [ 15852-73-0 ]
  • [ 163520-14-7 ]
  • [ 912942-72-4 ]
YieldReaction ConditionsOperation in experiment
57% With sodium hydroxide;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 90℃; for 4h; (d) 3-r3-Hvdroxymethylphenyl)-5-/j'o-butyl-N-fert-butyltm'ophene-2-sulfonamide; A mixture of r°-bromobenzyl alcohol (1.05 g, 5.80 mmol), 5-iso-butyl-2-(/V-tert- butylaminosulfonyl)thiophene-3-boronic acid (2.41 g, 7.55 mmol; see step (c)), Pd(PPh3)4 (270 mg, 0.235 mmol), NaOH (19.1 mL, 1.5 M aq5 28.6 mmol), EtOH (5.0 mL) and toluene (30 mL) was stirred under N2 at 9O0C for about 4 h. After cooling, water (10 mL) was added to the reaction mixture and this was then extracted with ethyl acetate. The combined organic phase was dried and concentrated in vacuo. The crude product was purified on column EPO <DP n="35"/>chromatography (EtOAc/hexane, 30:70) to give sub-title compound as a colourless syrup in 57% yield (1.26 g, 3.31 mmol).1H NMR delta (CDCl3): 0.96 (d, J = 6.6 Hz5 6H), 0.98 (s, 9H)5 1.82-2.00 (m, IH), 2.66 (d, J= 7.1 Hz5 2H)5 3.28 (br s5 IH), 4.67 (s, 2H)5 4.81 (hr s5 IH), 6.76 (s, IH), 7.30-7.50 (m, 3H)5 7.64 (s, IH).13C NMR delta (CDCl3): 22.1, 29.4, 30.4, 39.1, 54.4, 64.6, 127.1, 127.8, 128.5, 129.0, 134.9, 136.2, 141.2, 143.2, 148.2. MS (ESI) m/z: 382(MH-I)+.IRv (neat, cm-1): 3498, 3286, 2958, 2870, 1465, 1313. ' Anal. Calcd. for C19H27NO3S2: C, 59.81; H, 7.13; N5 3.67. Found: C, 60.05; H, 7.31; N5 3.90.
57% With sodium hydroxide;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; at 90℃; for 4h; (d) 3-(3-HydroxymethyIphenyl)-5-/i'o-butyl-Lambdar-fer?'-butylthiophene-2-sulfonamide; A mixture of m-bromobenzyl alcohol (1.05 g, 5.80 mmol), 5-iso-butyl-2-(iV-tert- butylaminosulfonyl)thiophene-3-boronic acid (2.41 g, 7.55 mmol; see step (c))5 Pd(PPh3)4 (270 mg5 0.235 mmol), NaOH (19.1 mL, 1.5 M aq5 28.6 mmol), EtOH (5.0 mL) and toluene (30 mL) was stirred under N2 at 900C for about 4 h. After cooling, water (10 mL) was added to the reaction mixture and this was then extracted with ethyl acetate. The combined organic phase was dried and concentrated in vacuo. The crude product was purified on column EPO <DP n="38"/>chromatography (EtOAc/hexane, 30:70) to give sub-title compound as a colourless syrup in 57% yield (1.26 g, 3.31 mmol).1H NMR delta (CDCl3): 0.96 (d, J = 6.6 Hz, 6H), 0.98 (s, 9H), 1.82-2.00 (m, IH), 2.66 (d, J= 7.1 Hz, 2H)5 3.28 (br s, IH), 4.67 (s, 2H), 4.81 (br s, IH), 6.76 (s, IH), 7.30-7.50 (m, 3H)5 7.64 (s, IH).13C NMR delta (CDCl3): 22.1, 29.4, 30.4, 39.1, 54.4, 64.6, 127.1, 127.8, 128.5, 129.0, 134.9, 136.2, 141.2, 143.2, 148.2. MS (ESI) m/z: 382(M+1)+.IRv (neat, cm"1): 3498, 3286, 2958, 2870, 1465, 1313. Anal. Calcd. for C19H27NO3S2: C, 59.81; H, 7.13; N, 3.67. Found: C, 60.05; H, 7.31; N, 3.90.
  • 5
  • [ 913621-71-3 ]
  • [ 15852-73-0 ]
  • [ 913621-73-5 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
> 95%; 90% With potassium carbonate;copper(l) iodide; bis(eta3-allyl-mu-chloropalladium(II)); ruphos; In tetrahydrofuran; N,N-dimethyl-formamide; at 75℃; for 21h;Product distribution / selectivity; Example 9; Method for Preparing Organic Compounds by Using The Silicon-Based Cross-Coupling Reagent 2e of the Present Invention; The silicon-based cross-coupling reagent 2e of the present invention was used to produce various organic compounds by carrying out a cross-coupling reaction between the silicon-based cross-coupling reagent 2e and an organic halide X-R10. The reaction formula is as follows. Table 5 shows the organic halide X-R10, amounts (mmol) of the silicon-based cross-coupling reagent 2e used, reaction times (h), yields of the resultants R1-R10, and yields of cyclic silyl ether ((11) in the reaction formula (iv)) generated as a by product.; In the present Example, a mixture of DMF (0.8 mL) and THF mL) was used as a solvent. The organic halide X-R10 (1.0 mmol) was added to a mixture of the silicon-based cross-coupling reagent 2e, K2CO3 (2.5 mmol), [(eta3-C3H5)PdCl]2 mol % with respect to the organic halide), ligand as in Example 6 (2.1 mol % with respect to the organic halide), and CuI (3 mol % with respect to the organic halide) in the solvent, and the resulting mixture was stirred at 75 C. for the time specified in Table 5. The resulting mixture was diluted with diethyl ether and was washed with water and brine, and then was dried on anhydrous MgSO4. After concentration with an evaporator, the residue was purified by flash chromatography on silica gel, thereby obtaining organic compounds p81 to p87 which were cross-coupling products respectively corresponding to yields shown in Table 5.
  • 6
  • [ 853955-69-8 ]
  • [ 15852-73-0 ]
  • [ 69605-90-9 ]
  • [ 321903-29-1 ]
YieldReaction ConditionsOperation in experiment
92%; 68% With potassium carbonate;copper(l) iodide; bis(eta3-allyl-mu-chloropalladium(II)); ruphos; In tetrahydrofuran; N,N-dimethyl-formamide; at 75℃; for 24h;Product distribution / selectivity; Example 6; Method for Preparing Organic Compounds by Using the Silicon-Based Cross-Coupling Reagent 2a of the Present Invention; As expressed by the following reaction formula (Iv), the silicon-based cross-coupling reagent 2a of the present invention was used to prepare various organic compounds by carrying out a cross-coupling reaction between the silicon-based cross-coupling reagent 2a and an organic halide Br-R10. Each of Table 3 and Table 4 shows the organic halide Br-R10, amounts (mmol) of the silicon-based cross-coupling reagent 2a used, reaction times (h), yields of the resultant R1-R10, and yields of oxasilacyclopentane ((11') in the reaction formula (Iv)) generated as a by product.; In the present Example, a mixture of DMF (0.8 mL) and THF (2.2 mL) was used as a solvent. The organic halide Br-R10 (1.0 mmol) was sequentially added to a mixture of the silicon-based cross-coupling reagent 2a, K2CO3 (2.5 mmol), [(eta3-C3H5)PdCl]2 (0.5 mol % with respect to the organic halide), 2-(dicyclohexylphosphino)-2',6'-isopropoxybiphenyl (ligand L: 2.1 mol % with respect to the organic halide), CuI (3 mol % with respect to the organic halide) in the solvent, and the resulting mixture was stirred at 75 C. When each time period shown in Tables 3 and 4 had passed, the resulting mixture was diluted with diethyl ether and was washed with water and brine, and then was dried over anhydrous MgSO4. After concentration with an evaporator, the residue was purified by flash chromatography on silica gel, thereby obtaining organic compounds p51 to p70 which were cross-coupling products respectively corresponding to yields shown in Tables 3 and 4.
  • 7
  • [ 15852-73-0 ]
  • [ 98-80-6 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
89% General procedure: Catalyst (2 mol%), aryl halide (1 equiv.) and Na2CO3 (1.1 equiv.) were stirred in H2O (5 mL) taken in the round bottom flask. The aryl boronic acid (1.1 equiv.) was added to the stirring solution. Stirring was continued for required time at 45 C. After the requisite time, the reaction mixture was diluted with water and the product was extracted with ethyl acetate. The ethyl acetate extract was passed through celite bed and then analyzed by GC. Authentic samples of both reactant and product were used to verify the retention time and to confirm the product formation. The ethyl acetate extract was concentrated and chromatographed on a silica gel column using hexane and ethylacetate as eluent to afford coupled product. The products are characterized by NMR, GC MS and UPLC analyses.
83% With sodium hydrogencarbonate; palladium dichloride; In ethanol; water; at 60℃; for 2h; General procedure: In a typical Suzuki cross-coupling reaction, a piece of Pd(II)/AAOAl sheet was immersed into a mixture solution, which included 1mmol aryl halides, 1.2mmol arylboronic acid, 1.5mmol NaHCO3 and 5mL solvent. The reaction was conducted at different temperatures for different times. After completion of reaction, the Al sheet was taken out and the residual was extracted with ethyl acetate. The organic layer was dried with anhydrous MgSO4, filtered and concentrated to get the desired product. The conversions and yields were analyzed by gas chromatography, based on the peak area normalization method. For the recycling test, after completing the Suzuki reaction, the solid sheet was recovered just by taking it out of solution, washed and dried, and then reused for the next run.
96%Chromat. With sodium carbonate; In ethanol; at 80℃; for 4h;Inert atmosphere; General procedure: In a typical reaction procedure, bromobenzene (0.4 mmol),4-methylbenzeneboronic acid (0.1 mmol), Pd1Ni4/ZrO2 alloy catalyst and Na2CO3 (1 equiv.) were added into a reactor (10 mL) equipped with a magnetic stirrer and EtOH (2 mL) was added as the solvent. The reaction mixture was stirred at 80 C under an N2 atmosphere for 4 h. After reaction, the catalyst was separated by simple filtration and the solution was analysed by GC and GC-MS. For isolation of the products, the solvent was removed under reduced pressure. The residue was purified by flash chromatography on a silica column, using ethylacetate and n-hexane as the eluent. The NMR data for the products agreed with the literature
  • 8
  • [ 67-56-1 ]
  • [ 15852-73-0 ]
  • [ 618-89-3 ]
YieldReaction ConditionsOperation in experiment
95% With potassium carbonate; at 55℃; under 750.075 Torr; for 24h; General procedure: A magnetic stir bar and the alcohol substrate were transferred to 20 mL glass tube and then 2 mL of MeOH oralcohol was added. Then, 35 mg catalyst and 10 mol% of K2CO3 were added. The glass tube containingreaction mixture was fitted with septum and connected to a balloon containing one bar air. Then the glass tubewas placed into a preheated aluminum block at 60C. Temperature inside the reaction tube was measured tobe 55 oC and this temperature has been taken as the reaction temperature. After completion of the reaction,the glass tube was cooled down to room temperature. Af terwards, the catalyst was f iltered-off and washedwith methanol. The solvent from the filtrate containing the reaction products was removed in vacuum and thecorresponding ester was purified by column chromatography. Products were analyzed by GC-MS and NMRspectroscopy analysis. In the case of yields determined the by GC, 100 μL n-hexadecane was added to thereaction vial containing the products and diluted with ethyl acetate. Then catalyst was f iltered through a plugof silica and the filtrate containing product was analyzed by GC.
80% With dibromamine-T; potassium carbonate; In acetonitrile; at 20℃; for 0.75h; General procedure: To a solution of alcohol(1 mmol) in a mixture of MeCN and MeOH (5:1, 2.4 mL) was added TsNBr2(2.5 mmol) and K2CO3 (5 mmol) and stirred at room temperature. Aftercompletion of the reaction (TLC) sodium thiosulfate was added and thereaction mixture was stirred for 10 min. The reaction mixture was extracted indiethyl ether and hexane (1:1), dried, (Na2SO4) and concentrated. Purificationof the crude product by flash chromatography on silica gel (230-400 mesh)with petroleum ether-EtOAc as eluent gave the pure product
  • 10
  • [ 957198-30-0 ]
  • [ 15852-73-0 ]
  • [ 1400754-84-8 ]
YieldReaction ConditionsOperation in experiment
82% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; at 80.0℃; for 2.5h;Inert atmosphere; General procedure: To a solution of 4-(5-bromopyrimidin-2-yl)morpholine (17;4.10 g, 16.8 mmol) and ethyl [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (6.34 g, 21.8 mmol) in DME(82 mL)/H2O (41 mL) were added Na2CO3 (5.34 g, 50.4 mmol),and Pd(PPh3)4 (1.94 g, 1.68 mmol) under an argon atmosphere.The mixture was stirred at 80 C for 2.5 h. After being cooled toroom temperature, the mixture was diluted with H2O and EtOAc.The mixture was filtered, and the filtrate was separated. Theorganic layer was washed with H2O and brine, dried over Na2SO4,and concentrated in vacuo. The residue was purified by columnchromatography on silica gel (hexane/EtOAc = 17:3 to 3:2) and columnchromatography on amino functionalized silica gel (hexane/EtOAc = 9:1 to 7:3) to give the product (5.29 g, 96%) as a colorlesssolid. 1H NMR (DMSO-d6): d 1.19 (3H, t, J = 7.1 Hz), 3.64-3.79 (8H,m), 3.72 (2H, s), 4.10 (2H, q, J = 7.1 Hz), 7.25 (1H, d, J = 7.6 Hz),7.35-7.45 (1H, m), 7.50-7.58 (2H, m), 8.70 (2H, s); MS (ESI) m/z[M+H]+ 328.
  • 11
  • [ 957198-30-0 ]
  • [ 15852-73-0 ]
  • 3-[2-(morpholin-4-yl)pyrimidin-5-yl]benzyl carbamimidoylcarbamate (2R,3R)-tartrate [ No CAS ]
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; ;