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CAS No. : | 946122-05-0 | MDL No. : | MFCD07779492 |
Formula : | C7H8BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JHLFDAZFHWATIS-UHFFFAOYSA-N |
M.W : | 202.05 | Pubchem ID : | 53440895 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.67 |
TPSA : | 46.25 Ų |
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) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 1.6 |
Log Po/w (WLOGP) : | 1.38 |
Log Po/w (MLOGP) : | 1.64 |
Log Po/w (SILICOS-IT) : | 1.63 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.48 |
Solubility : | 0.671 mg/ml ; 0.00332 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.18 |
Solubility : | 1.33 mg/ml ; 0.00656 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.73 |
Solubility : | 0.381 mg/ml ; 0.00188 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
90% | With iron; ammonium chloride In ethanol; water at 75℃; for 1 h; | Step 2. A mixture of (4-bromo-2-nitro-phenyl)-methanol (1.85 g, 7.97 mmol), iron powder (2.23 g, 39.9 mmol), ammonium chloride (213 mg, 3.99 mmol), ethanol (20 mL), and water (10 mL) was heated at 75° C. for 1 h, then after cooling filtered through a pad of diatomaceous earth. The filtrate was evaporated and the residue partitioned between ethyl acetate and water, the organic layer was washed with brine, dried (MgSO4), and evaporated to produce (2-amino-4-bromo-phenyl)-methanol (1.53 g, 90percent). Off-white solid, MS (EI)=201.0 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With lithium aluminium tetrahydride In tetrahydrofuran at -10 - 20℃; | Step 1: a solution of methyl 2-amino-4-bromobenzoate (500 mg, 2.17 mmol) in dry THF (10 mL) was cooled at -10°C. Then, a solution of lithium aluminium hydride (1 M in THF) (6.5 mL, 6.52 mmol) was added dropwise to the solution. The mixture was allowed to reach rt and the solution was stirred at rt overnight.The reaction was cooled down with a ice water bath and quenched with a mixture of MeOH and sat. solution of sodium potassium tartrate. The solution was stirred at rt for additional 6h. The reaction mixture was diluted with EtOAc/H20 and the two phases were separated. The organic layer was dried over Mg504, filtered and the solution was concentrated to dryness to afford (2-amino-4-bromophenyl)methanol Ex.44a (326 mg, 74percent) as sticky brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With [Cp*Ir(6,6’-dihydroxy-2,2’-bipyridine)(H2O)](SO3CF3)2; potassium hydroxide In water for 12 h; Reflux; Green chemistry | Acetophenone (144 mg, 1.2 mmol),[Cp * Ir (6,6 '- (OH) 2bpy) (H2O)] [OTf] 2 (8.3mg, 0.01mmol, 1molpercent), potassium hydroxide (56mg, 1.0mmol, 1.0 equiv.),2-Amino-4-bromobenzyl alcohol (201 mg, 1.0 mmol) and water (1 mL) were sequentially added to a 5 mL round bottom flask. After the reaction mixture was refluxed in air for 12 hours,Cool to room temperature. It was extracted with ethyl acetate, the solvent was removed by rotary evaporation and then purified by column chromatography (developing solvent: petroleum ether / acetic acidEthyl ester) to give the pure target compound in a yield of 94percent |
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