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CAS No. : | 155058-02-9 | MDL No. : | MFCD00928591 |
Formula : | C8H8N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GYQAXMJLFPXZAU-UHFFFAOYSA-N |
M.W : | 148.16 | Pubchem ID : | 10176210 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.0 |
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) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 1.24 |
Log Po/w (XLOGP3) : | 0.2 |
Log Po/w (WLOGP) : | -0.01 |
Log Po/w (MLOGP) : | 0.25 |
Log Po/w (SILICOS-IT) : | 1.62 |
Consensus Log Po/w : | 0.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.29 |
Solubility : | 7.63 mg/ml ; 0.0515 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.64 |
Solubility : | 33.9 mg/ml ; 0.229 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.77 |
Solubility : | 0.249 mg/ml ; 0.00168 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 | 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 |
---|---|---|
25% | With ammonium chloride; acetic acid In water for 4 h; Reflux | To a solution of methyl 2-vinylnicotinate (0.40 g, 2.47 mmol, 1 eq) in acetic acid/water 1:1 (4.6 mL), ammonium chloride was added (1.78 g, 33.58 mmol, 14 eq) and the reaction mixture was heated at reflux for 4 h. After cooling, the reaction was filtered through a pad of Celite and washed with EtOAc and EtOAc/MeOH 9:1. The filtrate was evaporated and the residue was purified by column chromatography using EtOAC and EtOAc/MeOH 95:5 as eluants to give 8 as a white solid after crystallization with EtOAc. (0.10 g, 25percent). Mp. 168-171 °C. 1H NMR (300 MHz, CDCl3) δ 8.61 (dd, J = 4.9/1.8 Hz, 1-H), 8.29 (dd, J = 7.9/1.8 Hz, 1-H), 7.30 (dd, J = 7.6/4.9 Hz, 1-H), 7.04 (br s, NH), 3.65 (td J = 6.7/2.7 Hz, 2-H), 3.18 (t, J = 6.7 Hz, 2-H); 13C NMR (75 MHz, CDCl3) δ 165.9, 158.8, 152.4, 135.8, 124.8, 122.7, 39.4, 31.0; MS (ESI) m/z 149 (M + H)+; IR (KBr) 2924, 1679, 1590, 1460, 1232, 1068 cm-1. Anal. Calcd for C8H8N2O: C, 64.85; H, 5.44 N, 18.91. Found: C, 65.10; H, 5.80; N, 18.72. |
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