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CAS No. : | 882167-77-3 | MDL No. : | MFCD13368182 |
Formula : | C7H8Cl2N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XGHILPUCRYAWIN-UHFFFAOYSA-N |
M.W : | 207.06 | Pubchem ID : | 46781006 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.21 |
TPSA : | 41.99 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) : | -6.22 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.89 |
Log Po/w (WLOGP) : | 1.9 |
Log Po/w (MLOGP) : | 0.84 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | 1.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.55 |
Solubility : | 0.58 mg/ml ; 0.0028 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.39 |
Solubility : | 0.835 mg/ml ; 0.00403 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.02 |
Solubility : | 0.196 mg/ml ; 0.000948 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.45 |
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 |
---|---|---|
86% | With hydrogenchloride In water; acetone at 5 - 40℃; for 1 h; | 37percent hydrochloric acid (354 g, 3.59 mol) is added with stirring to a solution of the crude 4-chloro- N-methylpyridine-2-carboxamide (500 g, 2.93 mol) in acetone (2 kg) to such a degree that the tem.not. perature of the reaction mixture does not exceed 4O0C. After cooling to approx. 5°C, stirring is continued for 1 h. The product is filtered off, washed with acetone (580 g) and dried under reduced pressure (5O0C, 80 mbar). In this way, 521 g (86percent of theory) of 4-chloro-N-methylpyridine-2- carboxamide hydrochloride are obtained.m.p. 166-1680C 1H NMR (DMSO-d6, 500 MHz): δ = 2.83 (d, J = 4.8 Hz, 3H, NCH3); 3.88 (br. s, HCl / H2O); 7.77 (dd, J = 1.9, 5.1 Hz, 1H, 5-H); 8.03 (d, J= 1.6 , 1H, 3-H); 8.63 (d, J= 5.2 Hz, 1H, 6-H); 8.90 (br. s, 1H, NH) MS [DCI, NH3]: m/e = 188 [M+NH,]*, 171 [M+H]+ (M = free base). |
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