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CAS No. : | 503070-57-3 | MDL No. : | MFCD21337362 |
Formula : | C15H21BrCl2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AKLUHFHHUBIDQA-UHFFFAOYSA-N |
M.W : | 384.14 | Pubchem ID : | 66844903 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.6 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 89.92 |
TPSA : | 18.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.19 cm/s |
Log Po/w (iLOGP) : | 4.44 |
Log Po/w (XLOGP3) : | 4.87 |
Log Po/w (WLOGP) : | 5.33 |
Log Po/w (MLOGP) : | 4.31 |
Log Po/w (SILICOS-IT) : | 6.2 |
Consensus Log Po/w : | 5.03 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.79 |
Solubility : | 0.00629 mg/ml ; 0.0000164 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.99 |
Solubility : | 0.00391 mg/ml ; 0.0000102 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.54 |
Solubility : | 0.0000111 mg/ml ; 0.0000000288 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.01 |
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 |
---|---|---|
Multi-step reaction with 5 steps 1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2: 13 h / 75 °C 3: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 - 30 °C 4: hydrogenchloride / water; ethanol / 1.5 h / 20 - 30 °C 5: ethanol / 1.75 h / 50 °C / Cooling with ice | ||
Multi-step reaction with 6 steps 1.1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2.1: toluene / 65 °C 3.1: ammonium hydroxide / water; toluene / 0.17 h / 30 °C 3.2: 15 h / 75 - 80 °C 3.3: 5 - 40 °C 4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 3 h / 50 °C 4.2: 40 °C 5.1: hydrogenchloride / water; ethanol / 15 h / 5 °C 5.2: 20 - 40 °C 6.1: ammonium hydroxide / water; ethanol; dichloromethane / 0 - 5 °C 6.2: 20 - 40 °C | ||
Multi-step reaction with 6 steps 1.1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2.1: 13 h / 75 °C 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 - 30 °C 4.1: hydrogenchloride / water; ethanol / 1.5 h / 20 - 30 °C 5.1: ethanol; ethyl acetate / 13 h / 30 °C / Cooling 6.1: ammonium hydroxide / water; ethanol; dichloromethane / 0 - 5 °C 6.2: 20 - 40 °C |
Multi-step reaction with 6 steps 1.1: ammonia / methanol / 1 h / 105 - 110 °C / Autoclave 2.1: 13 h / 75 °C 3.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 2 h / 20 - 30 °C 4.1: ethanol; ethyl acetate / -25 - 0 °C 5.1: hydrogenchloride / water; ethanol / 15 h / 5 °C 5.2: 20 - 40 °C 6.1: ammonium hydroxide / water; ethanol; dichloromethane / 0 - 5 °C 6.2: 20 - 40 °C | ||
Multi-step reaction with 4 steps 1.1: potassium <i>tert</i>-butylate / N,N-dimethyl-formamide / 1 h / 5 - 20 °C 1.2: 24 h / 20 °C 2.1: potassium trimethylsilonate / tetrahydrofuran / 3 h / 20 °C / Reflux 3.1: sulfuric acid / tetrahydrofuran / 4 h / 5 - 20 °C 4.1: ethanol / 8 h / 70 °C | ||
Multi-step reaction with 4 steps 1.1: potassium <i>tert</i>-butylate / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere 1.2: 3 h / 20 °C 2.1: potassium trimethylsilonate / tetrahydrofuran / 1 h / 20 - 65 °C / Inert atmosphere 3.1: hydrogenchloride; water / acetone / 1 h / 0 - 5 °C / Inert atmosphere 4.1: acetone / 20 - 55 °C |
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