2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 28113
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: c1(c([nH]c(n1)SCC(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nc(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2S/c20-14(21)11-22-17-18-15(12-7-3-1-4-8-12)16(19-17)13-9-5-2-6-10-13/h1-10H,11H2,(H,18,19)(H,20,21)
• InChIKey: DBMJPCJUQPOGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(4,5-Diphenyl-1H-imidazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD00186061
• PubChem SID: 160991420
• PubChem CID: 738801

CALCULATED PROPERTIES

• Acid pKa: 4.5424614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6765213
• LogD (pH = 7.4): 0.960683
• Log P: 3.4385684
• Molar Refractivity: 87.2551 cm^3
• Polarizability: 36.347 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false