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CAS No. : | 40107-95-7 | MDL No. : | MFCD12923778 |
Formula : | C7H6N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ROSODFDWJFAKQI-UHFFFAOYSA-N |
M.W : | 134.14 | Pubchem ID : | 20505166 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.19 |
TPSA : | 41.99 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.33 cm/s |
Log Po/w (iLOGP) : | 0.97 |
Log Po/w (XLOGP3) : | -0.3 |
Log Po/w (WLOGP) : | -0.21 |
Log Po/w (MLOGP) : | -0.08 |
Log Po/w (SILICOS-IT) : | 1.41 |
Consensus Log Po/w : | 0.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.93 |
Solubility : | 15.9 mg/ml ; 0.118 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.12 |
Solubility : | 101.0 mg/ml ; 0.756 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.48 |
Solubility : | 0.441 mg/ml ; 0.00329 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.32 |
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 |
---|---|---|
17% | Stage #1: for 24 h; Reflux Stage #2: With calcium chloride In dichloromethane |
To a solution of 3,4-pyridindicarboxamide (0.40 g, 2.7 mmol, 1 eq) in acetic acid (12 mL), zinc (0.78 g, 11.9 mmol, 4.4 eq) was added and the suspension was heated at reflux for 24 h. After cooling at room temperature, the mixture was filtered off through a Celite pad. The filtrate was evaporated and the residue was taken up with CH2Cl2. To this solution CaCl2 was added and the suspension was filtered. The filtrate was evaporated and the residue was purified by column chromatography using EtOAc/MeOH 95/5 as eluant to give 10 as yellowish solid after crystallization with EtOH (0.061 g, 17percent). Mp. 190-193 °C dec. 1H NMR (300 MHz, DMSO-d6) δ 8.84 (s, 1-H), 8.70 (br d, 2-H), 7.62 (d, J = 5.5 Hz, 1-H), 4.42 (s, 2-H); 13C NMR (75 MHz, DMSO-d6) δ 169.1, 153.3, 151.6, 145.3, 129.0, 119.9, 45.2; GC-MS m/z 134 (M)+; IR (KBr) 2856, 1728, 1692, 1455, 1206, 1026 cm-1. Anal. Calcd for C7H6N2O: C, 62.68; H, 4.51; N, 20.88. Found: C, 62.75; H, 4.50; N, 20.63. |
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