4-(1H-imidazol-1-yl)benzoic acid hydrochloride

• ChemBase ID: 257812
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: n1(cncc1)c1ccc(C(=O)O)cc1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cncc1.Cl
• InChI: InChI=1S/C10H8N2O2.ClH/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12;/h1-7H,(H,13,14);1H
• InChIKey: WVFHVTAOWAKGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(imidazol-1-yl)benzoic acid hydrochloride
• Synonyms: 4-(1H-imidazol-1-yl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11505551
• PubChem SID: 164313722
• PubChem CID: 43810723

CALCULATED PROPERTIES

• Acid pKa: 4.661477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35233608
• LogD (pH = 7.4): -1.3501437
• Log P: -0.46955577
• Molar Refractivity: 61.2626 cm^3
• Polarizability: 19.738789 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%