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CAS No. : | 58481-14-4 | MDL No. : | MFCD10574965 |
Formula : | C9H8N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HZIKYLAZZZSYKF-UHFFFAOYSA-N |
M.W : | 176.17 | Pubchem ID : | 13415157 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.04 |
TPSA : | 62.98 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) : | -6.58 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 1.12 |
Log Po/w (WLOGP) : | 1.13 |
Log Po/w (MLOGP) : | 0.04 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | 1.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.78 |
Solubility : | 2.91 mg/ml ; 0.0165 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.04 |
Solubility : | 1.62 mg/ml ; 0.0092 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.454 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.96 |
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 |
---|---|---|
85% | With N,N-Dimethylcarbamoyl chloride In toluene for 2 h; Reflux; Inert atmosphere | A reaction mixture of 4-(ethoxycarbonyl)pyridine-1-oxide28 (3.64 g, 21.82 mmol), DMCC (3.01 mL, 32.73 mmol) and Zn(CN)2(3.84 g, 32.73 mmol) in toluene (40 mL) was heated under reflux under an argon atmosphere for 2 h. The reaction mixture was cooled to room temperature and H2O (30 mL) was added, and stirring was continued for 15 min. The organic layer was separated, washed with brine, dried over MgSO4 and concentrated under reduced pressure to yield a brown solid. This was then passed through a silica plug using EtOAc:Pet. Ether in a 2:1 ratio as the eluent yielding a yellow oil which solidified on ice. Orange solid (3.28 g, 85percent). m.p. 39-40 °C (lit. 42-44 °C);14 νmax (KBr) 2988, 2964, 2238, 1728, 1597, 1557, 1470, 1402, 1393, 1370, 1298, 1281, 1202, 1113, 1015, 990, 918, 890, 862, 763, 686 cm-1; δH (300 MHz, CDCl3) 8.90 (1 H, dd, J 4.9, 0.9 Hz, pyr-H), 8.25 (1 H, dd, J 1.5, 0.9 Hz, pyr-H), 8.10 (1 H, dd, J 4.9, 1.5 Hz, pyr-H), 4.47 (2 H, q, J 7.1 Hz, OCH2), 1.44 (3 H, t, J 7.1 Hz, CH3); δC (75 MHz, CDCl3) 163.1 (C=O), 151.9, 139.0, 134.7, 127.6, 126.1, 116.6 (CN), 62.6 (OCH2), 14.1 (CH3); HRMS (ESI): [M+H]+, found 177.0659. C9H9N2O2 requires 177.0659. NMR data is in agreement with literature data.14 |