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CAS No. : | 84341-13-9 | MDL No. : | MFCD29059302 |
Formula : | C7H4ClN3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BUERZTTWXDSSIY-UHFFFAOYSA-N |
M.W : | 181.58 | Pubchem ID : | 135741643 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.37 |
TPSA : | 58.9 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) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 1.45 |
Log Po/w (XLOGP3) : | 1.41 |
Log Po/w (WLOGP) : | 1.38 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | 1.61 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.614 mg/ml ; 0.00338 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.25 |
Solubility : | 1.02 mg/ml ; 0.00561 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.0 |
Solubility : | 0.183 mg/ml ; 0.00101 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319 | 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 |
---|---|---|
97% | for 18 h; Reflux | A mixture of 3-amino-2-chloropyridine-4-carboxamide (500 mg, 2.9 mmol) in 5 mL of triethyl orthoformate was stirred at reflux for 18 h. The reaction mixture was concentrated and triturated with hexanes. Solid filtered and dried to give the title compound as a tan solid (510 mg, 97percent). ‘H NMR (400 MHz, DMSO-d6): ö 7.96 (1H, d, J 5.1 Hz), 8.30 (1H, s), 8.44 (1H, d, J 5.2 Hz), 12.85(1H, br s). [M+H] Calc’d for C7H4C1N3O, 182;Found, 182. |
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