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| CAS No.: | 1457-59-6 |
|---|---|
| Name: | 5-methyl-1H-4-carboxylic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C5H6N2O2 |
| Molecular Weight: | 126.115 |
| Synonyms: | 5-Methyl-1H-imidazole-4-carboxylic acid;5-Methyl-4-imidazolylcarboxylic acid;4-Methyl-5-imidazolecarboxylic acid;4-Methyl-1H-imidazole-5-carboxylic acid;Imidazole-4-carboxylic acid, 5-methyl- (8CI);1H-Imidazole-4-carboxylicacid, 5-methyl- (9CI);Imidazole-4(or 5)-carboxylic acid, 5(or 4)-methyl-(7CI);Imidazole-5-carboxylic acid, 4-methyl-; |
| EINECS: | 215-944-0 |
| Density: | 1.404 g/cm3 |
| Boiling Point: | 458.2 °C at 760 mmHg |
| Flash Point: | 230.9 °C |
| PSA: | 65.98000 |
| LogP: | 0.41630 |
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- Total:26 Page 1 of 1 1
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Specification
The 1H-Imidazole-5-carboxylicacid, 4-methyl-, with the CAS registry number 1457-59-6 and EINECS registry number 215-944-0, has the systematic name of 4-methyl-1H-imidazole-5-carboxylic acid. It belongs to the product category of Pharmacetical. And the molecular formula of this chemical is C5H6N2O2.
The physical properties of 1H-Imidazole-5-carboxylicacid, 4-methyl- are as following: (1)ACD/LogP: -0.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.49; (4)ACD/LogD (pH 7.4): -2.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.595; (14)Molar Refractivity: 30.53 cm3; (15)Molar Volume: 89.7 cm3; (16)Polarizability: 12.1×10-24cm3; (17)Surface Tension: 71.1 dyne/cm; (18)Density: 1.404 g/cm3; (19)Flash Point: 230.9 °C; (20)Enthalpy of Vaporization: 75.7 kJ/mol; (21)Boiling Point: 458.2 °C at 760 mmHg; (22)Vapour Pressure: 3.45E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ncnc1C
(2)InChI: InChI=1/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)
(3)InChIKey: ULHLTDXPKWELHQ-UHFFFAOYAE