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CAS No. : | 440122-66-7 | MDL No. : | MFCD16618385 |
Formula : | C13H8BrNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BAAILVWEAXFTSF-UHFFFAOYSA-N |
M.W : | 306.11 | Pubchem ID : | 135418373 |
Synonyms : |
WAY-00005
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 71.19 |
TPSA : | 66.49 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.75 cm/s |
Log Po/w (iLOGP) : | 2.22 |
Log Po/w (XLOGP3) : | 3.41 |
Log Po/w (WLOGP) : | 3.67 |
Log Po/w (MLOGP) : | 2.28 |
Log Po/w (SILICOS-IT) : | 3.08 |
Consensus Log Po/w : | 2.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.44 |
Solubility : | 0.0112 mg/ml ; 0.0000366 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.49 |
Solubility : | 0.01 mg/ml ; 0.0000327 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.12 |
Solubility : | 0.00232 mg/ml ; 0.00000759 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.72 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P301+P310-P305+P351+P338 | UN#: | 2811 |
Hazard Statements: | H301-H319 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With boron tribromide In dichloromethane | Step e) 7-Bromo-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol Route a) Boron tribromide (1M, 89.9 mL, 89.8 mmol) was added dropwise into a cold (-70° C.) suspension of 7-bromo-5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole (10.0 g, 29.94 mmol) and CH2Cl2 (50 mL). The mixture was allowed to warm up to room temperature. During the warming up period the suspension turned into a dark solution. The mixture was stirred at room temperature for 2 days and then poured slowly into cold (0° C.) ethyl ether (1000 mL). Methyl alcohol (200 mL) was added slowly into the new mixture over a 20 min period. The mixture was then poured into water (1.5 l). The organic layer was washed three times with water, and dried over MgSO4. Evaporation and crystallization from acetone/ethyl ether/hexanes gave an off-white solid (8.4 g, 92percent yield, m.p. 298-299° C.); MS m/e 306 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | Stage #1: With boron tribromide In dichloromethane at -70 - 20℃; for 48 h; Stage #2: With water In methanol; diethyl ether; dichloromethane at 0℃; |
Boron tribromide (1M, 89.9 mL, 89.8 mmol) was added dropwise into a cold (-70° C.) suspension of 7-bromo-5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole (10.0 g, 29.94 mmol) and CH2Cl2 (50 mL). The reaction mixture was allowed to warm up to room temperature. During the warming up period, the suspension turned into a dark solution. The reaction mixture was stirred at room temperature for 2 days and then poured slowly into cold (0° C.) ethyl ether (1000 mL). Methyl alcohol (200 mL) was added slowly into the new reaction mixture over a 20 mins. period. The reaction mixture was then poured into water (1.5 l). The organic layer was washed three times with water, and dried over MgSO4. Evaporation and crystallization from acetone/ethyl ether/hexanes gave an off-white solid (8.4 g, 92percent yield, m.p. 298-299° C.); MS m/e 306 (M+H)+. Analysis for: C13H8BrNO3 Calc'd: C, 51.01; H, 2.63; N, 4.58 Found: C, 50.96; H, 2.30; N, 4.42 |
86% | Stage #1: With boron tribromide In dichloromethane at -78 - 20℃; for 1 h; Stage #2: With water In dichloromethane |
Boron tribromide (0.25 mL, 2.7 mmol) was added dropwise into a cold (-78° C.) mixture of 7-bromo-5-methoxy-2-(4-methoxyphenyl)-1,3-benzoxazole (130 mg, 0.39 mmol), and dichloromethane (1.5 mL). The reaction mixture was allowed to come gradually to room temperature and stirred for 1 hour. The reaction mixture was poured into ice and extracted with EtOAc. The organic extracts were washed with brine and dried over MgSO4. Evaporation and flash chromatography (30percent-40percent EtOAc/petroleum ether) gave (102 mg, 86percent yield) of the product as a light pink solid, m.p. 295-298° C.; MS m/e 304 (M-H)+. Analysis for: C13H8BrNO3 Calc'd: C, 51.01; H, 2.63; N, 4.58 Found: C, 51.06; H, 2.77; N, 4.36. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With hydrogenchloride; CH3CO2Na; bromine In acetic acid; ethyl acetate | 7-Bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol Synthetic Method J: Synthesis of 2-bromo-4-methoxy-6-nitro-phenol 4-Methoxy-2-nitro-phenol (10 g) was dissolved in glacial acetic acid (60 mL) and CH3CO2Na (8.2 g) was added. Next, bromine (3 mL) dissolved in glacial acetic acid (12 mL) was added drop wise to the stirring solution at room temperature. After complete addition of bromine, the mixture was stirred for 30 min at room temperature and then placed in an oil bath at 75° C. for 2 h. After reaction mixture cooled to room temperature, concentrated HCl (500 mL) was slowly added to the mixture followed by addition of ethyl acetate (500 mL). The layers were separated and the organic layer was washed with water, brine, dried (Na2SO4). Flash chromatography on silica gel eluding with 5percent ethyl acetate-hexane afforded 8.8 g (60percent) of the title compound as a solid. MS: 218 (MH+-30), HPLC tR: 2.40 min. According to synthetic methods F, G, H (except the reaction mixture was heated in an oil bath at 85° C. for 2 h), and I was obtained 7-bromo-2-(4-hydroxy-phenyl)-benzooxazol-5-ol. MS: 308 (Mob), HPLC tR: 2.29 min. NMR (DMSO-d6): 10.34 (s, 1M), 9.82 (s, 1H), 7.99 (d, 2H, J=8.4 Hz), 6.95-7.04 (m, 4H). |
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