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| CAS No.: | 87326-25-8 |
|---|---|
| Name: | Ethyl 2-methyl-1H-imidazole-4-carboxylate |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H10N2O2 |
| Molecular Weight: | 154.169 |
| Synonyms: | 1H-Imidazole-4-carboxylicacid, 2-methyl-, ethyl ester (9CI); |
| Density: | 1.171 |
| Melting Point: | 136-137 °C |
| Boiling Point: | 339.7 °C at 760 mmHg |
| Flash Point: | 159.3 °C |
| PSA: | 54.98000 |
| LogP: | 0.89480 |
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- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
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- Total:16 Page 1 of 1 1
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Specification
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