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

• ChemBase ID: 15567
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: c1nc(n(c1)CC(=O)O)c1ccccc1.Cl
• Canonical SMILES: OC(=O)Cn1ccnc1c1ccccc1.Cl
• InChI: InChI=1S/C11H10N2O2.ClH/c14-10(15)8-13-7-6-12-11(13)9-4-2-1-3-5-9;/h1-7H,8H2,(H,14,15);1H
• InChIKey: NKCYTDTVDFLOOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (2-phenylimidazol-1-yl)acetic acid hydrochloride
• Synonyms: (2-Phenyl-1H-imidazol-1-yl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD06801193
• PubChem SID: 160978874
• PubChem CID: 44119568

CALCULATED PROPERTIES

• Acid pKa: 4.057694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27534634
• LogD (pH = 7.4): -0.87286764
• Log P: 0.3438759
• Molar Refractivity: 65.0957 cm^3
• Polarizability: 21.596863 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false