2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzoic acid hydrochloride

• ChemBase ID: 15889
• Molecular Formular: C13H15ClN2O2
• Molecular Mass: 266.7234
• Monoisotopic Mass: 266.08220541
• SMILES: c1nc(n(c1)C)CCc1ccccc1C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccccc1CCc1nccn1C.Cl
• InChI: InChI=1S/C13H14N2O2.ClH/c1-15-9-8-14-12(15)7-6-10-4-2-3-5-11(10)13(16)17;/h2-5,8-9H,6-7H2,1H3,(H,16,17);1H
• InChIKey: UBOMZXQWFHZKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]benzoic acid hydrochloride
• IUPAC Traditional name: 2-[2-(1-methylimidazol-2-yl)ethyl]benzoic acid hydrochloride
• Synonyms: 2-[2-(1-Methyl-1H-imidazol-2-yl)ethyl]-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD06801039
• PubChem SID: 160979196
• PubChem CID: 45075111

CALCULATED PROPERTIES

• Acid pKa: 3.891315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8374701
• LogD (pH = 7.4): 0.44827002
• Log P: 0.8159882
• Molar Refractivity: 64.9293 cm^3
• Polarizability: 24.354116 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false