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

• ChemBase ID: 257167
• Molecular Formular: C5H7ClN2O2
• Molecular Mass: 162.57428
• Monoisotopic Mass: 162.01960515
• SMILES: n1cn(cc1)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1cncc1.Cl
• InChI: InChI=1S/C5H6N2O2.ClH/c8-5(9)3-7-2-1-6-4-7;/h1-2,4H,3H2,(H,8,9);1H
• InChIKey: JKZJSYXGKHQHRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: imidazoleacetic acid hydrochloride
• Synonyms: 1H-imidazol-1-ylacetic acid hydrochloride; 1h-imidazole-1-acetic acid hydrochloride

Database IDs

• CAS Number: 87266-37-3; 22884-10-2
• MDL Number: MFCD00050629
• PubChem SID: 164313077
• PubChem CID: 13045369

CALCULATED PROPERTIES

• Acid pKa: 3.4908051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2797275
• LogD (pH = 7.4): -1.9524004
• Log P: -1.2594637
• Molar Refractivity: 29.9941 cm^3
• Polarizability: 11.428899 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): -0.631

Product Information

• Purity: 95%; 97%