4-methyl-1H-imidazole-2-carboxylic acid

• ChemBase ID: 59254
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(nc(c[nH]1)C)C(=O)O
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)O
• InChI: InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)
• InChIKey: JYKNMRPMJXDBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-imidazole-2-carboxylic acid; 5-methyl-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-1H-imidazole-2-carboxylic acid; 4-methyl-3H-imidazole-2-carboxylic acid
• Synonyms: 4-Methyl-1H-imidazole-2-carboxylic acid; 5-METHYL-1H-IMIDAZOLE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 70631-93-5
• MDL Number: MFCD09835088; MFCD09055403
• PubChem SID: 162064017
• PubChem CID: 557497

CALCULATED PROPERTIES

• Acid pKa: -0.08555346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2209255
• LogD (pH = 7.4): -1.5910419
• Log P: -1.2135521
• Molar Refractivity: 30.8959 cm^3
• Polarizability: 11.347272 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

Product Information

• Purity: 98%