5-methyl-1H-imidazole-4-carboxylic acid

• ChemBase ID: 24675
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(c(nc[nH]1)C)C(=O)O
• Canonical SMILES: Cc1nc[nH]c1C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-4(5(8)9)7-2-6-3/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: ULHLTDXPKWELHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-imidazole-4-carboxylic acid; 4-methyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-imidazole-4-carboxylic acid; 5-methyl-3H-imidazole-4-carboxylic acid
• Synonyms: 5-methyl-1H-imidazole-4-carboxylic acid; 4-Methyl-1H-imidazole-5-carboxylic acid

Database IDs

• CAS Number: 1457-59-6
• MDL Number: MFCD12827531; MFCD00233368
• PubChem SID: 160987982
• PubChem CID: 73825

CALCULATED PROPERTIES

• Acid pKa: 0.96893525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2184123
• LogD (pH = 7.4): -2.0308237
• Log P: -1.1862655
• Molar Refractivity: 31.0467 cm^3
• Polarizability: 11.345513 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false