1H-Imidazole-5-carboxylicacid, 2-methyl-, ethyl ester (87326-25-8)

The Ethyl 2-methyl-1H-imidazole-4-carboxylate, with the CAS registry number 87326-25-8, is also called 1H-imidazole-4-carboxylic acid, 2-methyl-, ethyl ester. It belongs to the product categories of Glycinescaffold and Heterocycle. And the molecular formula of the chemical is C₇H₁₀N₂O₂.

The characteristics of Ethyl 2-methyl-1H-imidazole-4-carboxylate are as followings: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): 0.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.39; (8)ACD/KOC (pH 7.4): 28.27; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 40 cm³; (15)Molar Volume: 131.6 cm³; (16)Polarizability: 15.86×10^-24cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Density: 1.171 g/cm³; (19)Flash Point: 159.3 °C; (20)Enthalpy of Vaporization: 58.32 kJ/mol; (21)Boiling Point: 339.7 °C at 760 mmHg; (22)Vapour Pressure: 9.01E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)c1cnc(n1)C
(2)InChI: InChI=1/C7H10N2O2/c1-3-11-7(10)6-4-8-5(2)9-6/h4H,3H2,1-2H3,(H,8,9)
(3)InChIKey: YCYQXJZURFKNLH-UHFFFAOYAZ