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CAS No. : | 27613-33-8 | MDL No. : | MFCD18394293 |
Formula : | C9H7NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HQENAWFYEWLGTH-UHFFFAOYSA-N |
M.W : | 145.16 | Pubchem ID : | 45083567 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.51 |
TPSA : | 40.86 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) : | -6.14 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 1.47 |
Log Po/w (WLOGP) : | 1.68 |
Log Po/w (MLOGP) : | 1.08 |
Log Po/w (SILICOS-IT) : | 2.42 |
Consensus Log Po/w : | 1.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.0 |
Solubility : | 1.44 mg/ml ; 0.00991 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.93 |
Solubility : | 1.69 mg/ml ; 0.0116 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.8 |
Solubility : | 0.232 mg/ml ; 0.0016 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-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 |
---|---|---|
45% | at 170℃; for 0.075 h; Microwave irradiation | 2-Formyl-5-methyl-benzonitrile (III-G). 2-Bromo-4-methylbenzaldehyde VII-G (2.5 g, 12.3 mmol), CuCN (5.52 g, 61.6 mmol) and NiBr2 (807.0 mg, 3.69 mmol) were dissolved in 50 mL NMP. The reaction mixture was irradiated in a microwave oven for 4.5 min (T=170° C., pmax=17 bar, 200 W, powermax on). Next, the reaction mixture was poured into H2O (600 mL) and extracted with CH2Cl2 (3*600 mL). The combined organic phases were dried on MgSO4, evaporated in vacuo and purified by flash chromatography over silicagel (Hexane/EtOAc, 70/30) resulting in pure III-G, 790.6 mg (45percent). 1H-NMR (300 MHz, CDCl3): δ 2.48 (s, 3H), 7.56 (d, J=8.0 Hz, 1H), 7.62 (s, 1H), 7.93 (d, J=8.0 Hz, 1H), 10.28 (s, 1H) ppm. 13C-NMR (75.4 MHz, CDCl3): δ 21.5 (CH3), 113.9 (C), 116.1 (C), 129.6 (CH), 133.9 (CH), 134.4 (CH), 134.6 (C), 145.8 (C), 188.3 (CH) ppm. IR (HATR): 3194, 2222, 1697, 1597, 1573, 1452, 1390, 1309, 1211, 1156, 1116, 1045, 835, 805 cm-1. EI-MS: 145 (M+). |