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CAS No. : | 113899-55-1 | MDL No. : | MFCD05215385 |
Formula : | C8H10BrN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DSAXBVQQKYZELF-UHFFFAOYSA-N |
M.W : | 200.08 | Pubchem ID : | 3825290 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 46.62 |
TPSA : | 26.02 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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 2.1 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 2.14 |
Log Po/w (MLOGP) : | 2.61 |
Log Po/w (SILICOS-IT) : | 2.27 |
Consensus Log Po/w : | 2.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.64 |
Solubility : | 0.462 mg/ml ; 0.00231 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.83 mg/ml ; 0.00916 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.33 |
Solubility : | 0.0934 mg/ml ; 0.000467 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.53 |
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: |
* 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 |
---|---|---|
100% | Stage #1: With sodium tetrahydroborate; titanium tetrachloride In 1,2-dimethoxyethane; toluene at 0 - 20℃; Stage #2: With ammonia In 1,2-dimethoxyethane; water; toluene |
Cool a solution of sodium borohydride (3.1 g, 86 mmol) and titanium tetrachloride (1 M in toluene, 43 mL, 43 mmol) in 40 mL of dry 1, 2-dimethoxyethane to 0 0C under N2. Add l-(2-bromo-phenyl)-ethanone oxime (4.6 g, 21.5 mmol) to the above solution dropwise. Stir the mixture overnight at RT. Quench the reaction with 200 mL of water. Basify the mixture with ammonium hydroxide. Extract the crude product into toluene and ethyl acetate. Separate the layers and dry the organic layer over sodium sulfate. Concentrate in vacuo to give the crude product (4.0 g, 100 percent). MS (ES) m/z 200/202 [M+l]+. |
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