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CAS No. : | 1021860-94-5 | MDL No. : | MFCD11616521 |
Formula : | C8H8BF3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KDOJXIIVCMNOSQ-UHFFFAOYSA-N |
M.W : | 203.95 | Pubchem ID : | 20747642 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 46.24 |
TPSA : | 40.46 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.07 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.07 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 1.68 |
Log Po/w (SILICOS-IT) : | 0.76 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.59 |
Solubility : | 0.52 mg/ml ; 0.00255 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.55 |
Solubility : | 0.576 mg/ml ; 0.00283 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.551 mg/ml ; 0.0027 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
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 |
---|---|---|
Example 51 3-[2-(2,3-Difluoro-phenyl)-imidazo[4,5-d]pyridazin-5-ylmethyl]-6-(4-methyl-2-trifluoromethyl-phenyl)-pyridin-2-ylamine (Compound 240) From <strong>[1021860-94-5]4-methyl-2-trifluoromethylphenylboronic acid</strong> and {6-chloro-3-[2-(2,3-difluoro-phenyl)-imidazo[4,5-d]pyridazin-5-ylmethyl]-pyridin-2-yl}-carbamic acid tert-butyl ester following general procedure A. MS: 497.1 (M+H+); H1 NMR (DMSO-d6): delta(ppm) 10.68 (s, 1H), 9.81 (s, 1H), 8.13-8.22 (m, 1H), 7.98-8.04 (m, 1H), 7.70-7.83 (m, 2H), 7.60-7.67 (m, 2H), 7.60-7.67 (m, 1H), 7.43-7.56 (m, 2H), 6.84-6.91 (m, 1H), 6.17 (s, 2H), 2.47 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 52 2-(2,3-Difluoro-phenyl)-5-[6-(4-methyl-2-trifluoromethyl-phenyl)-pyridin-3-ylmethyl]-5H-imidazo[4,5-d]pyridazine (Compound 376) From <strong>[1021860-94-5]4-methyl-2-trifluoromethylphenylboronic acid</strong> and 5-(6-chloro-pyridin-3-ylmethyl)-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine following general procedure A. MS: 482.1 (M+H+); H1 NMR (DMSO-d6): delta(ppm) 10.84 (s, 1H), 9.88 (s, 1H), 8.88-8.91 (m, 1H), 8.10-8.22 (m, 2H), 7.75-7.88 (m, 1H), 7.68 (s, 1H), 7.49-7.60 (m, 3H), 7.38-7.44 (m, 1H), 6.25 (s, 2H), 2.48 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 50 2-(2,3-Difluoro-phenyl)-5-[5-(4-methyl-2-trifluoromethyl-phenyl)-pyridin-2-ylmethyl]-5H-imidazo[4,5-d]pyridazine (Compound 239) From <strong>[1021860-94-5]4-methyl-2-trifluoromethylphenylboronic acid</strong> and 5-(5-bromo-pyridin-2-ylmethyl)-2-(2,3-difluoro-phenyl)-5H-imidazo[4,5-d]pyridazine following general procedure A. MS: 482.1 (M+H+); H1 NMR (DMSO-d6): delta(ppm) 10.47 (s, 1H), 9.73 (s, 1H), 8.40-8.42 (m, 1H), 8.12-8.20 (m, 1H), 7.81-7.89 (m, 1H), 7.42-7.79 (m, 5H), 7.29-7.35 (m, 1H), 6.24 (s, 2H), 2.49 (s, 3H). |
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