1H-imidazole-1-carboxylic acid

• ChemBase ID: 60338
• Molecular Formular: C4H4N2O2
• Molecular Mass: 112.08676
• Monoisotopic Mass: 112.02727738
• SMILES: n1(cncc1)C(=O)O
• Canonical SMILES: OC(=O)n1cncc1
• InChI: InChI=1S/C4H4N2O2/c7-4(8)6-2-1-5-3-6/h1-3H,(H,7,8)
• InChIKey: OKRROXQXGNEUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole-1-carboxylic acid
• IUPAC Traditional name: imidazole-1-carboxylic acid
• Synonyms: 1H-Imidazole-1-carboxylic acid

Database IDs

• MDL Number: MFCD18450285
• PubChem SID: 162026079
• PubChem CID: 3017127

CALCULATED PROPERTIES

• Acid pKa: 2.421586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.047722
• LogD (pH = 7.4): -3.5914958
• Log P: -1.1920562
• Molar Refractivity: 25.1376 cm^3
• Polarizability: 9.5980215 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false