1H-Imidazole-5-carboxylicacid, 4-methyl- supplier

Name
5-methyl-1H-4-carboxylic acid
EINECS 215-944-0
CAS No. 1457-59-6
Article Data8
CAS DataBase
Density 1.404 g/cm³
Solubility
Melting Point
Formula C₅H₆N₂O₂
Boiling Point 458.2 °C at 760 mmHg
Molecular Weight 126.115
Flash Point 230.9 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
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-;
PSA 65.98000
LogP 0.41630

1H-Imidazole-5-carboxylicacid, 4-methyl- 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

Product Name

5-methyl-1H-4-carboxylic acid

1H-Imidazole-5-carboxylicacid, 4-methyl- Specification

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