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CAS No. : | 66033-75-8 | MDL No. : | MFCD25978058 |
Formula : | C8H6BrNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QHSMWCXTVHKPSV-UHFFFAOYSA-N |
M.W : | 212.04 | Pubchem ID : | 12411329 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 46.68 |
TPSA : | 26.03 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) : | -5.61 cm/s |
Log Po/w (iLOGP) : | 2.24 |
Log Po/w (XLOGP3) : | 2.8 |
Log Po/w (WLOGP) : | 2.9 |
Log Po/w (MLOGP) : | 2.19 |
Log Po/w (SILICOS-IT) : | 3.02 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.52 |
Solubility : | 0.0634 mg/ml ; 0.000299 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.0 |
Solubility : | 0.21 mg/ml ; 0.000992 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.16 |
Solubility : | 0.0147 mg/ml ; 0.0000692 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.34 |
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 |
---|---|---|
With pyridine for 3h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride; sodium acetate / methanol / 4 h / 70 °C 2: sodium acetate; acetic anhydride / N,N-dimethyl-formamide / 12 h / 136 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium acetate; acetic anhydride In N,N-dimethyl-formamide at 136℃; for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 75℃; for 18h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 18 h / 75 °C / Inert atmosphere 2: potassium carbonate / acetonitrile / 8 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 18 h / 75 °C / Inert atmosphere 2: potassium carbonate / acetonitrile / 8 h / 25 °C 3: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 4 h / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) / tetrachloromethane / 18 h / 75 °C / Inert atmosphere 2: potassium carbonate / acetonitrile / 8 h / 25 °C 3: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 4 h / 25 °C 4: nitric acid; sulfuric acid / water / 4 h / -5 - 15 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: neat (no solvent) / 2 h / 0 - 20 °C 1.2: 255 / 2 h / 130 °C 2.1: hydroxylamine hydrochloride; sodium acetate / methanol / 4 h / 70 °C 3.1: sodium acetate; acetic anhydride / N,N-dimethyl-formamide / 12 h / 136 °C |
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