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Product Details of [ 15115-58-9 ]

CAS No. :15115-58-9 MDL No. :MFCD01310791
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :AOACQJFIGWNQBC-UHFFFAOYSA-N
M.W :229.07 Pubchem ID :316010
Synonyms :

Calculated chemistry of [ 15115-58-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.49
TPSA : 37.3 Ų

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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.272 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.368 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0832 mg/ml ; 0.000363 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 15115-58-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15115-58-9 ]

* 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.

  • Upstream synthesis route of [ 15115-58-9 ]
  • Downstream synthetic route of [ 15115-58-9 ]

[ 15115-58-9 ] Synthesis Path-Upstream   1~16

  • 1
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  • [ 6729-50-6 ]
Reference: [1] Tetrahedron, 1993, vol. 49, # 9, p. 1807 - 1820
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  • [ 15115-58-9 ]
  • [ 66191-86-4 ]
YieldReaction ConditionsOperation in experiment
96% at 20℃; for 4 h; Reflux To a solution of acid 10a (7.7 g, 33.6 mmol) in methanol (60 mL) stirred at ambient temperature thionyl chloride (0.9 mL, 12 mmol) was added dropwise. The mixture was refluxed for 1 h. Subsequently another thionyl chloride was added in two portions (2 0.9 mL, 24 mmol) under reflux, the second portion was added 1 h after the first one. After next two hours of reflux, the volatile components were distilled off under reduced pressure (70 °C, 0.8 kPa). The light yellow oily residue was dissolved in DCM (60 mL) and washed with saturated aqueous NaHCO3 (60 mL). The organic layer was dried over anhydrous sodium sulfate, filtered, and concentrated under reduced pressure to give yellow oily liquid (7.8 g, 96percent). Proton NMR data are consistent with literature [10].
90% at 0 - 20℃; To a solution of 52 (2.29g, 10.0mmol) in methanol (20mL) stirred at 0°C, was added thionyl chloride (1.47mL, 20.0mmol) dropwise. The mixture was stirred overnight at rt. The reaction was carefully quenched with saturated aqueous NaHCO3 solution (10mL), neutralized with powder NaHCO3, and extracted with diethyl ether (3×20mL). The organic layer was dried over Na2SO4, filtered, and concentrated under reduced pressure. Flash column chromatography (10percent EtOAc) in hexane afforded the desired ester (2.19g, 90percent). 1H NMR (400MHz, CDCl3) δ 7.51 (d, J=8.0Hz, 1H), 7.20–7.26 (m, 2H), 7.06 (dd, J=7.2Hz, 1H), 3.67 (s, 3H), 3.07 (t, J=7.8Hz, 2H), 2.65 (t, J=7.8Hz, 2H); 13C NMR (100MHz, CDCl3) δ 172.7, 139.5, 132.7, 130.2, 127.9, 124.1, 51.4, 33.7, 31.2.
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 51, p. 15797 - 15801[2] Angew. Chem., 2016, vol. 128, p. 16029 - 16033,5
[3] Beilstein Journal of Organic Chemistry, 2015, vol. 11, p. 884 - 892
[4] Journal of Heterocyclic Chemistry, 2018, vol. 55, # 3, p. 670 - 684
[5] Tetrahedron, 2013, vol. 69, # 36, p. 7618 - 7626
[6] Canadian Journal of Chemistry, 1966, vol. 44, p. 2783 - 2791
[7] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 19, p. 5822 - 5826
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  • [ 15115-58-9 ]
  • [ 18107-18-1 ]
  • [ 66191-86-4 ]
Reference: [1] Patent: US2003/109539, 2003, A1,
[2] Patent: EP1392687, 2017, B1, . Location in patent: Paragraph 0225-0227
  • 4
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  • [ 74-88-4 ]
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YieldReaction ConditionsOperation in experiment
95% With potassium carbonate In N,N-dimethyl-formamide EXAMPLE 37
Methyl 3-(2-bromophenyl)propanoate
Methyl iodide (51 g, 22.4 ml, 0.24 mole) was added to a stirred mixture of 3-(2-bromophenyl)propanoic acid (36.7 g, 0.16 mole, prepared as described by F. G. Holliman and F. G. Mann J Chem. Soc. 9, 1960) and anhydrous potassium carbonate (33 g, 0.24 mole) in dry N,N-dimethylformamide (250 ml) and the mixture was stirred at ambient temperature overnight.
After removal of the solvent in vacuo the residue was partitioned between ether and water and the ethereal phase washed with aqueous sodium thiosulphate and then brine and dried (MgSO4).
Evaporation gave a pale yellow oil which distilled at 116°-118° C. (0.2 mm) to give 36.91 g (95percent) of the title ester as a colourless oil, νmax 2950, 1740, 1570, 1470, 1440 cm-1, δ(CDCl3), 2.63 (2H, m, ArCH2), 3.07 (2H, m, CH2 CO2), 3.70 (3H, s, CH3), 7.12 (3H, m, arom), 7.50 (1H, d, arom).
Found; C, 48.97; H, 4.76; Br, 32.62; C10 H11 BrO2 requires; C, 49.40; H, 4.56; Br, 32.87percent.
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 15, p. 2413 - 2423
[2] Patent: US4713486, 1987, A,
  • 5
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  • [ 75-36-5 ]
  • [ 66191-86-4 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 5, p. 441 - 445
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  • [ 66191-86-4 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 14, p. 5260 - 5269
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  • [ 15115-60-3 ]
YieldReaction ConditionsOperation in experiment
100% With trifluorormethanesulfonic acid In dichloromethane at 80℃; for 1 h; High pressure; Inert atmosphere; Green chemistry General procedure: Trifluoromethane sulfonic acid (3 eq.) was gently added to a cooled (0 °C) solution of a 3-Phenylpropionic acid (0.5 mmol) in dry CH2Cl2 (1.0 mL) in a 12 mL Q-tube™ pressure tube, furnished by QLabtech. The temperature was raised to room temperature. A Teflon septum was placed on the top of the tube and the appropriate cap and pressure adapter were used. The mixture was heated in an oil bath at 80 °C. The reaction was monitored by TLC and GC/MS until the reactant disappeared. The mixture was poured into ice and extracted three times with CH2Cl2. The organic phase collected was dried on Na2SO4, filtered and concentrated under vacuum. The desired pure product was separated from the crude by flash chromatography.
95%
Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 20℃; for 1 h;
Stage #2: With aluminum (III) chloride In dichloromethane at 0℃; for 1 h;
To a solution of 3-(2-bromophenyl)propanoic acid (1.20 g, 5.24 mmol, CAS 15115-58-9) in a mixture of solvent dichloromethane (20 mL) and dimethylformamide (3.83 mg, 52.4 umol) was added oxalyl chloride (1.33 g, 10.4 mmol) and the reaction mixture was stirred at 20 °C for 1 hr. On completion, the mixture was concentrated in vacuo and the residue was dissolved in dichloromethane (20 mL) and cooled to 0 °C. Then aluminum trichloride (838 mg, 6.29 mmol) was added at 0 °C and the reaction mixture was stirred at 0 °C for 1 hr. On completion, the reaction mixture was poured into 100 mL cool water and extracted with DCM (3 X 50 mL). The organic layer was dried over Na2SO4, filtered and concentrated in vacuo to give the title compound (1.10 g, 95percent yield) as a light yellow solid.1H NMR (400MHz, CDCl3) δ = 7.77 (d, J = 7.2 Hz, 1H), 7.73 (d, J = 7.2 Hz, 1H), 7.30 (dd, J = 7.2, 7.2 Hz, 1H), 3.12 (t, J = 7.2 Hz, 2H), 2.75 (t, J = 7.2 Hz, 2H).
86% With aluminium trichloride In dichloromethane; 1,2-dichloro-ethane 4-Bromo-2,3-dihydro-1H-inden-1-one (2)
3-(2-Bromophenyl)propanoic acid (1) (550 g, 2.4 mol, 1 equiv) was dissolved in 1,2-dichloroethane (5.5 L).
Thionyl chloride (437.8 mL, 6 mol, 2.5 equiv) was added to the solution and the mixture was refluxed for 24 hours.
The reaction was cooled to room temperature and concentrated under reduced pressure.
The residue was dissolved in methylene chloride (1 L) and added dropwise to a mechanically stirred suspension of anhydrous aluminum chloride (526.9 g, 3.96 mol, 1.65 equiv) in dichloromethane (1 L) while keeping the reaction temperature below 27° C.
The reaction was stirred at room temperature for three hours before being quenched into a five gallon bucket which was half-full of ice.
The resulting mixture was extracted with dichloromethane (3*3 L).
The combined organic layers were washed sequentially with saturated brine (2 L) and saturated sodium bicarbonate (2 L).
The organic layer was dried over sodium sulfate, and concentrated under reduced pressure.
The resulting solid was dried overnight in a vacuum oven at 30° C. to give compound 2 (435 g, 86percent yield) as an off-white solid.
86%
Stage #1: With thionyl chloride In 1,2-dichloro-ethane for 24 h; Reflux
Stage #2: With aluminum (III) chloride In dichloromethane at 20 - 27℃;
[00161] 4-Bromo-2,3-dihydro-lH-inden-l-one (b): 3-(2-Bromophenyl)propanoic acid (a) (550 g, 2.4 mol, 1 equiv) was dissolved in 1 ,2-dichloroethane (5.5 L). Thionyl chloride (437.8 niL, 6 mol, 2.5 equiv) was added to the solution and the mixture was refluxed for 24 hours. The reaction was cooled to room temperature and concentrated under reduced pressure. The residue was dissolved in methylene chloride (1 L) and added dropwise to a mechanically stirred suspension of anhydrous aluminum chloride (526.9 g, 3.96 mol, 1.65 equiv) in dichloromethane (1 L) while keeping the reaction temperature below 27°C. The reaction was stirred at room temperature for three hours before being quenched into a five gallon bucket which was half-full of ice. The resulting mixture was extracted with dichloromethane (3 x 3 L). The combined organic layers were washed sequentially with saturated brine (2 L) and saturated sodium bicarbonate (2 L). The organic layer was dried over sodium sulfate, and concentrated under reduced pressure. The resulting solid was dried overnight in a vacuum oven at 30°C to give compound b (435 g, 86percent yield) as an off-white solid.
76%
Stage #1: With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0℃;
Stage #2: at 0℃; for 1 h;
Example NINETEEN-1 (Compound 149) [4-BROMO-INDAN-1-ONE] was obtained by the following procedure: A solution of [3- (2-BROMO-PHENYL)-PROPIONIC] acid (commercially available from Oakwood Products) (15.0 g, 65.5 mmol) in [CHUCK] at [0 °C] was reacted with oxalyl chloride (7.2 mL, 1.5 eq) followed by 2-3 drops of DMF. The mixture was stirred until no more gas evolution was observed. As the mixture was concentrated and the residue was dissolved in [CH2C12,] cooled to [0 °C,] and treated with [AIDS] (9.6 g, 1.1 eq). After 1 h the mixture was quenched with water and the layers were separated. The aqueous layer was extracted with Et2O (3 x 150 [ML)] and the combined organic extracts were washed with H20 (3 x 100 mL), saturated NaHCO3 (3 x 100 mL), brine (1 x 100 [ML),] dried over MgS04 and concentrated. [4-BROMOINDAN-L-ONE,] 10.5 g (76percent) was obtained by chromatography using 10 percent EtOAc: hexane as eluant. Use of 4-bromo- [INDAN-1-ONE] in Method NINETEEN produced [4- (4-BROMO-INDAN-2-YL)-1,] 3-dihydro- imidazole-2-thione (Compound 149). 1H NMR (300 MHz, DMSO-d6) 8 12.0 (s, 1H), 11.7 (s, 1H), 7.34 (d, J= 7.8 Hz, 1H), 7.22 (d, [J=] 7.5 Hz, 1H), 7.09 (t, J= 7.5 Hz, [1H),] 6.63 (s, [1H),] 3.50-3. 40 (m, [1H),] 3.30-3. 12 (m, 2H), 3.06-2. 85 (m, 2H).

Reference: [1] Molecules, 2014, vol. 19, # 5, p. 5599 - 5610
[2] Patent: WO2018/106636, 2018, A1, . Location in patent: Paragraph 100231
[3] Patent: US2015/25205, 2015, A1, . Location in patent: Page/Page column
[4] Patent: WO2015/95188, 2015, A1, . Location in patent: Paragraph 00161
[5] Patent: WO2003/99795, 2003, A1, . Location in patent: Page 111
[6] Bulletin de la Societe Chimique de France, 1966, p. 3618 - 3625
[7] Journal of Organic Chemistry, 1984, vol. 49, # 22, p. 4226 - 4237
[8] Tetrahedron, 1976, vol. 32, p. 257 - 260
[9] Bulletin of the Chemical Society of Japan, 1961, vol. 34, p. 1189 - 1194
[10] Patent: US9249239, 2016, B2,
[11] Patent: US2008/255230, 2008, A1,
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Reference: [1] Patent: US2005/75366, 2005, A1,
  • 9
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  • [ 15115-60-3 ]
Reference: [1] Chemische Berichte, 1892, vol. 25, p. 2115
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  • [ 96606-95-0 ]
Reference: [1] Synthesis (Germany), 2012, vol. 44, # 15, p. 2413 - 2423
  • 11
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  • [ 6134-53-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1961, vol. 34, p. 1189 - 1194
[2] Bulletin de la Societe Chimique de France, 1966, p. 3618 - 3625
[3] Patent: WO2018/106636, 2018, A1,
  • 12
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  • [ 52221-92-8 ]
YieldReaction ConditionsOperation in experiment
100% With borane-THF In tetrahydrofuran at 0℃; for 1.25 h; A solution of 3-(2-bromophenyl)propanoic acid (1.0 g, 4.4 mmol) in anhydrous tetrahydrofuran (5.0 mL) was treated with borane-tetrahydrofuran complex in tetrahydrofuran (1.0 M, 7.0 mL, 7.0 mmol) at 0° C. over a period of 15 minutes. The mixture was stirred at 0° C. for an additional 1 hour. After completion, the residual borane was quenched by the cautious addition of water (1 mL) and the solvent was removed under vacuum. The resulting residue was dissolved in ether (20 mL) and the organic layer was washed with water (20 mL), brine (20 mL), dried over sodium sulfate, filtered, and concentrated under pressure to afford 3-(2-bromophenyl)propan-1-ol as a colorless oil (938 mg, quantitative yield). This compound was used in the following step without further purification
98% for 1.25 h; Cooling with ice; Inert atmosphere 3-(2-Bromophenyl)propionic acid (1.15 g, 5.0 mmol) was placed in a 100 mL three-necked flask with magnetic stirrer. The atmosphere was exchanged with N2 (3 times). With ice cooling, a solution of BH3THF in THF (1.0M, 7.0 mL, 1.4 equiv.) was added dropwise via syringe with stirring over a 15 min period (H2 evolution). The resulting mixture was stirred in the ice bath for 1 h, and residual borane was quenched by cautious addition of water. The solvents were evaporated, and the residue was partitioned between ether (20 mL) and water (20 mL). The aqueous phase was extracted with ether (20 mL). The combined ether layers were washed with brine, dried over Na2SO4, and concentrated to give the alcohol as a clear oil (1.05 g, 98percent). 1H NMR (CDCl3, 400 MHz) δ 7.53 (d, IH, J = 7.8 Hz), 7.26-7.22 (m, 2H), 7.09-7.03 (m, IH), 3.71 (t, 2H, J = 6.4 Hz), 2.87-2.82 (m, 2H), 1.94-1.86 (m, 2H), 1.36 (br s, IH).
98% With borane-THF In tetrahydrofuran for 1.25 h; Inert atmosphere; Cooling with ice 3-(2-Bromophenyl)-1-propanol
3-(2-Bromophenyl)propionic acid (1.15 g, 5.0 mmol) was placed in a 100 mL three-necked flask with magnetic stirrer.
The atmosphere was exchanged with N2 (3 times).
With ice cooling, a solution of BH3.THF in THF (1.0M, 7.0 mL, 1.4 equiv.) was added dropwise via syringe with stirring over a 15 min period (H2 evolution).
The resulting mixture was stirred in the ice bath for 1 h, and residual borane was quenched by cautious addition of water.
The solvents were evaporated, and the residue was partitioned between ether (20 mL) and water (20 mL).
The aqueous phase was extracted with ether (20 mL).
The combined ether layers were washed with brine, dried over Na2SO4, and concentrated to give the alcohol as a clear oil (1.05 g, 98percent).
1H NMR (CDCl3, 400 MHz) δ 7.53 (d, 1H, J=7.8 Hz), 7.26-7.22 (m, 2H), 7.09-7.03 (m, 1H), 3.71 (t, 2H, J=6.4 Hz), 2.87-2.82 (m, 2H), 1.94-1.86 (m, 2H), 1.36 (br s, 1H).
Reference: [1] Patent: US2016/95858, 2016, A1, . Location in patent: Paragraph 4462; 4463
[2] Journal of Organic Chemistry, 1989, vol. 54, # 23, p. 5574 - 5580
[3] Patent: WO2010/45212, 2010, A2, . Location in patent: Page/Page column 222-223
[4] Patent: US2013/184313, 2013, A1, . Location in patent: Paragraph 1274; 1275
[5] Angewandte Chemie - International Edition, 2018, vol. 57, # 18, p. 5124 - 5128[6] Angew. Chem., 2018, vol. 130, # 18, p. 5218 - 5222,5
[7] Journal of Natural Products, 2018, vol. 81, # 12, p. 2731 - 2742
[8] Journal of Medicinal Chemistry, 1997, vol. 40, # 4, p. 495 - 505
[9] Chemistry - A European Journal, 2018, vol. 24, # 62, p. 16516 - 16520
[10] Journal of the American Chemical Society, 2014, vol. 136, # 16, p. 5821 - 5823
[11] Journal of Organic Chemistry, 2017, vol. 82, # 19, p. 10673 - 10679
[12] Journal of Organic Chemistry, 2007, vol. 72, # 3, p. 898 - 911
[13] Journal of the American Chemical Society, 2003, vol. 125, # 12, p. 3509 - 3521
[14] Journal of Organic Chemistry, 1987, vol. 52, # 8, p. 1382 - 1396
[15] Journal of the Chemical Society, 1960, p. 9 - 16
[16] Journal of Organic Chemistry, 1976, vol. 41, # 7, p. 1184 - 1186
[17] Synthesis, 2003, # 17, p. 2725 - 2739
[18] Chemical Communications, 2005, # 35, p. 4453 - 4455
[19] Journal of the Chemical Society - Series Chemical Communications, 1991, # 18, p. 1248 - 1249
[20] Patent: WO2007/101841, 2007, A2, . Location in patent: Page/Page column 16
[21] Patent: WO2009/23964, 2009, A1, . Location in patent: Page/Page column 26
[22] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 19, p. 5822 - 5826
[23] Patent: WO2011/46771, 2011, A1, . Location in patent: Page/Page column 142
[24] Angewandte Chemie - International Edition, 2016, vol. 55, # 51, p. 15797 - 15801[25] Angew. Chem., 2016, vol. 128, p. 16029 - 16033,5
[26] Angewandte Chemie - International Edition, 2017, vol. 56, # 12, p. 3344 - 3348[27] Angew. Chem., 2017, vol. 129, # 12, p. 3392 - 3396,5
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Reference: [1] Angewandte Chemie - International Edition, 2007, vol. 46, # 42, p. 8060 - 8062
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  • [ 16657-07-1 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 22, p. 4226 - 4237
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  • [ 16657-07-1 ]
  • [ 45738-35-0 ]
Reference: [1] Patent: WO2015/95188, 2015, A1,
[2] Patent: US9249239, 2016, B2,
  • 16
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  • [ 135613-33-1 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 9, p. 3127 - 3137
[2] Journal of the Chemical Society - Series Chemical Communications, 1991, # 18, p. 1248 - 1249
[3] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 21, p. 6608 - 6612
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