2-(1H-imidazol-4-yl)acetic acid

• ChemBase ID: 798338
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: C(C(=O)O)c1nc[nH]c1
• Canonical SMILES: OC(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
• InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)acetic acid
• IUPAC Traditional name: imidazole-4-acetic acid
• Synonyms: imidazole-4-acetic acid

Database IDs

• CAS Number: 645-65-8

CALCULATED PROPERTIES

• Acid pKa: 3.5250373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.425476
• LogD (pH = 7.4): -2.2428448
• Log P: -1.397158
• Molar Refractivity: 29.9484 cm^3
• Polarizability: 11.428191 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%