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CAS No. : | 701-44-0 | MDL No. : | MFCD00457283 |
Formula : | C7H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JLQSXXWTCJPCBC-UHFFFAOYSA-N |
M.W : | 152.15 g/mol | Pubchem ID : | 69698 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.06 |
TPSA : | 65.09 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) : | -7.95 cm/s |
Log Po/w (iLOGP) : | 1.06 |
Log Po/w (XLOGP3) : | -1.02 |
Log Po/w (WLOGP) : | -0.52 |
Log Po/w (MLOGP) : | -0.2 |
Log Po/w (SILICOS-IT) : | 0.04 |
Consensus Log Po/w : | -0.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.48 |
Solubility : | 50.6 mg/ml ; 0.332 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.14 |
Solubility : | 210.0 mg/ml ; 1.38 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.07 |
Solubility : | 13.0 mg/ml ; 0.0857 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
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: |
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* 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 |
---|---|---|
82% | With ammonia In methanol at 70℃; for 16 h; | A solution of ethyl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate(0.2 g, 1.01 mmol) in methanolic ammonia (10.0 mL) was stirred for 16 h at 70°C. After completion of the reaction [monitored by TLC, 5percent MeOH-DCM], reactionmixture was concentrated under reduced pressure to get desired crude compound.The obtained crude was triturated with diethyl ether (10.0 mL) and filteredthrough Buchner funnel, under vacuum to afford the title compound as off-whitesolid (15.0 g, 82percent).1H NMR (DMSO-d6,400 MHz) δ 3.44 (s, 3H), 6.35 (d, J= 9.2 Hz, 1H), 7.18 (bs, 1H), 7.65 (bs, 1H), 7.82 (dd, J = 2.4 Hz, J = 9.6 Hz,1H), 8.66 (d, J = 2.4 Hz, 1H); MS (ESI) m/z 153.0 (M+H)+; HPLC Purity 254 nm, 99 |
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