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CAS No. : | 102169-99-3 | MDL No. : | MFCD01239994 |
Formula : | C7H7BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MZYLMACPWDPBQN-UHFFFAOYSA-N |
M.W : | 231.05 | Pubchem ID : | 11959059 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.33 |
TPSA : | 71.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 1.53 |
Log Po/w (XLOGP3) : | 2.13 |
Log Po/w (WLOGP) : | 2.26 |
Log Po/w (MLOGP) : | 1.37 |
Log Po/w (SILICOS-IT) : | 0.1 |
Consensus Log Po/w : | 1.48 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.92 |
Solubility : | 0.279 mg/ml ; 0.00121 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.124 mg/ml ; 0.000537 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.499 mg/ml ; 0.00216 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.14 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
26.3 g | at 0 - 10℃; for 0.166667 h; | 2-Bromo-4-methylaniline (23.8 g) was dissolved in concentrated sulfuric acid (119 mL), urea nitrate (15 g) was added in small portions at 10°C or lower, and the mixture was stirred at 0°C for 10 minutes. Water (120 mL) and a 5 M aqueous sodium hydroxide solution (205 mL) were added to the reaction solution and the precipitated solid was collected by filtration to give the target compound (26.3 g). |
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