2,5-dimethyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 309793
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(nc([nH]c1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1nc([nH]c1C)C
• InChI: InChI=1S/C6H8N2O2/c1-3-5(6(9)10)8-4(2)7-3/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: QVXKYDAPVGBFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1H-imidazole-4-carboxylic acid
• Synonyms: 2,5-dimethyl-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 84255-24-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5575837
• LogD (pH = 7.4): -2.023445
• Log P: -1.5462041
• Molar Refractivity: 35.4874 cm^3
• Polarizability: 13.089346 Å^3
• Polar Surface Area: 65.98 Å^2