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CAS No. : | 52378-64-0 | MDL No. : | MFCD03095348 |
Formula : | C6H6BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FTTLCYCJDYIEFO-UHFFFAOYSA-N |
M.W : | 188.02 | Pubchem ID : | 14022521 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 38.06 |
TPSA : | 33.12 Ų |
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) : | -6.96 cm/s |
Log Po/w (iLOGP) : | 1.48 |
Log Po/w (XLOGP3) : | 0.69 |
Log Po/w (WLOGP) : | 1.18 |
Log Po/w (MLOGP) : | 0.65 |
Log Po/w (SILICOS-IT) : | 1.89 |
Consensus Log Po/w : | 1.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.87 |
Solubility : | 2.55 mg/ml ; 0.0136 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.96 |
Solubility : | 20.5 mg/ml ; 0.109 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.71 |
Solubility : | 0.368 mg/ml ; 0.00196 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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 |
---|---|---|
99% | With sodium tetrahydroborate In tetrahydrofuran; methanol at 0 - 20℃; for 4 h; | (3-Bromopyridin-2-yl)methanol (B5.2) (0363) To a mixture of B5.1 (1 g, 5.4 mmol) in MeOH (20 mL) and THF (10 mL) was cooled to 0° C., NaBH4 (0.82 g, 21.6 mmol) was added in portions. The mixture was stirred for 4 h at rt. The mixture was concentrated, diluted with water (40 mL), extracted with DCM (40 mL×3), the organic layer was washed with brine, dried over Na2SO4, filtered and concentrated to give the title compound (1 g, 99percent) as a white solid. LC-MS: [M+H]+=190.0. |
99% | With methanol; sodium tetrahydroborate In tetrahydrofuran at 0 - 20℃; for 4 h; | To a mixture of B5.1 (1 g, 5.4 mmol) in MeQH (20 mL) and THF (10 mL) was cooled to 0°C, NaBH4 (0.82 g, 21.6 mmol) wasadded in portions. The mixture was stirred for 4 h at it The mixture was concentrated, diluted with water (40 mL), extracted with DCM (40 mL x 3), the organic layer was washed with brine, dried over Na2SQ4, filtered and concentrated to give the title compound (1 g, 99percent) as a white solid. LC-MS: [M+H] = 190.0. |
82% | With methanol; sodium tetrahydroborate In tetrahydrofuran at 0℃; for 4 h; | A mixture of B6.1 (480 mg, 2.58 mmol ) in MeOH(10 mL) and THF(5 mL) was cooled to 0 oC , NaBH4 (390 mg, 10.32 mmol) was added in portions .The mixture was stirred for 4 h, then concentrated, and diluted with water(30 mL), extracted with DCM (30 mL × 3). The organic layer was washed with brine (30 mL), dried over Na2SO4, concentrated to give the title compound (400 mg, 82percent) as a white solid. LC-MS: [MH]+ = 188.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | at 0 - 20℃; | N-((4-chloro-2-methylphenyl)(phenyl)methyl)-2-(2-(2-(hydroxymethyl)pyridin-3-yl)benzofuran-5- yl)acetamidea) (3-bromopyridin-2-yl)methanolTo a solution of methyl 3-bromopicolinate (1 g, 4.6 mmol) in MeOH (50 mL) at 0 °C was added NaBH4 (883 mg, 23.2 mmol). The reaction mixture was stirred at rt overnight, followed by concentration under reduced pressure. The resultant residue was dissolved in EtOAc (50 mL), washed with aq. NH4C1 (3 x 20 mL), dried over Na2S04, filtered, and concentrated to afford the title compound (101 g, 92percent) as a white solid. LCMS-P 1 : 190/192 [M+H]+; Rt: 1.070 min |
82% | at 0 - 20℃; for 24 h; | To a solution of Example 46a (2 g, 9.2 mmol) in methanol (100 mL) was added NaBH4 (1.8 g, 46.4 mmol) portionwise at 0°C and slowly warmed to r.t. for 24hrs. After the reaction was completed, the solvent was removed under reduced pressure, and the residue was dissolved in EtOAc (50 mL), washed with aq. NH4C1 (20 mL*3), dried over Na2S04, filtered and concentrated to afford the desired product (Example 58a, 1.4 g, yield 82percent) as a white solid. LCMS [M+1]+=188 |
62% | at 0 - 20℃; | Intermediate 5 (3-Bromo-pyridin-2-yl)-methanol 3-Bromo-pyridine-2-carboxylic acid methyl ester (12.8 g, 59 2 mmol) is dissolved in methanol (150 mL) and cooled to 0° C. To the mixture is added NaBH4 (11.2 g, 296 mmol) in 1.0 g portions. The mixture is warmed to room temperature and stirred for 3 h. The methanol is removed under reduced pressure, ethyl acetate is added and the solution is washed with saturated, aqueous ammonium chloride and brine. The organic portion is dried over MgSO4, filtered, and concentrated under reduced pressure to yield 6.8 g (62percent) of the title compound as a white solid. GCMS m/e 187, 189 [M]- |
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