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

• ChemBase ID: 5437
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: OC(=O)c1c[nH]c(n1)c1ccccc1
• Canonical SMILES: OC(=O)c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
• InChIKey: XCAXKZJNJCKTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41270-74-0
• MDL Number: MFCD00233379; MFCD06203404
• PubChem SID: 160968865; 99444274
• PubChem CID: 2738139

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: 1.83
• LOG S: -1.77
• Solubility (Water): 3.17e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.445

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

DrugBank - DB07803

Drug information: experimental