2-phenyl-1H-imidazole-4-carboxylic acid hydrochloride

• ChemBase ID: 277107
• Molecular Formular: C10H9ClN2O2
• Molecular Mass: 224.64366
• Monoisotopic Mass: 224.03525522
• SMILES: c1(nc([nH]c1)c1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1c[nH]c(n1)c1ccccc1.Cl
• InChI: InChI=1S/C10H8N2O2.ClH/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7;/h1-6H,(H,11,12)(H,13,14);1H
• InChIKey: FKITVMQUJAEGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-imidazole-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-phenyl-1H-imidazole-4-carboxylic acid hydrochloride
• Synonyms: 2-phenyl-1H-imidazole-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19686325
• PubChem SID: 164333017
• PubChem CID: 54594496

CALCULATED PROPERTIES

• Acid pKa: 1.2684447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.041017357
• LogD (pH = 7.4): -1.3365194
• Log P: 0.26943886
• Molar Refractivity: 60.9986 cm^3
• Polarizability: 19.744452 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.445

Product Information

• Purity: 95%