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CAS No. : | 433267-55-1 | MDL No. : | MFCD06205071 |
Formula : | C7H8BrNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNKYCJKUHXQUJQ-UHFFFAOYSA-N |
M.W : | 218.05 | Pubchem ID : | 5324607 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.58 |
TPSA : | 42.09 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 2.11 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 1.95 |
Log Po/w (MLOGP) : | 1.13 |
Log Po/w (SILICOS-IT) : | 2.24 |
Consensus Log Po/w : | 1.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.56 |
Solubility : | 0.602 mg/ml ; 0.00276 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.46 |
Solubility : | 0.758 mg/ml ; 0.00348 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.95 |
Solubility : | 0.246 mg/ml ; 0.00113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.99 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
91.3% | at 0 - 30℃; Large scale | Example 2 While maintaining the temperature at 20-30 °C, anhydrous ethanol (950.0 kg) was charged into a 3000 L glass-lined reactor followed by Compound 8 (342.7 kg). The mixture was cooled to 0-5 °C over about 2 h. Sodium alcoholate solution in ethanol (21percent, 36.4 kg) was added dropwise over about 1-1.5 h at 0-5 °C. The reaction mixture was then heated to about 25-30 °C and tested until the content of Compounds 8/9 was < 1.0percent. The reaction mixture was concentrated at a temperature< 50 °C until about 1.3-1.4 volume of Compound 8 was left. The concentrated mixture was cooled at 25-30 °C. The mixture was quenched into cooled water (3427.0 kg) over about 2 h. After addition, the mixture was stirred at 0-5 °C over about 2 h for crystallization. The mixture was filtered and the filter cake was rinsed. The solid was dried at 30-40 °C over 40-45 h to afford 234.3 kg of Compound 9 , 99.9percent purity and 91.3percent yield. |
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