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CAS No. : | 1060815-60-2 | MDL No. : | MFCD11844804 |
Formula : | C6H3BrClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QJUXOHWVIDELRC-UHFFFAOYSA-N |
M.W : | 220.45 | Pubchem ID : | 70701002 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.33 |
TPSA : | 29.96 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) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 1.62 |
Log Po/w (XLOGP3) : | 2.3 |
Log Po/w (WLOGP) : | 2.31 |
Log Po/w (MLOGP) : | 1.16 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.03 |
Solubility : | 0.204 mg/ml ; 0.000925 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.57 |
Solubility : | 0.597 mg/ml ; 0.00271 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.45 |
Solubility : | 0.0784 mg/ml ; 0.000356 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
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 |
---|---|---|
Intermediate 77: 2-Bromo-6-chloro-3-(difluoromethyl)pyridine Intermediate 77: 2-Bromo-6-chloro-3-(difluoromethyl)pyridine The title compound was prepared in a manner analogous to Intermediate 76 using 2-bromo-6-chloronicotinaldehyde instead of 6-chloro-2-methylnicotinaldehyde. MS (ESI): mass calcd. for C6H3BrClF2N, 240.9; m/z found, 241.7 [M+H]+. |
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