2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 268459
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1(c(ncc1c1ccccc1)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1ncc(n1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c1-14-10(9-5-3-2-4-6-9)7-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: DRJGSULCGDRPFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-methyl-5-phenylimidazol-2-yl)sulfanyl]acetic acid
• Synonyms: 2-[(1-methyl-5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD02595041
• PubChem SID: 164324369
• PubChem CID: 23936985

CALCULATED PROPERTIES

• Acid pKa: 3.9065373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7024802
• LogD (pH = 7.4): -0.9219015
• Log P: 1.2123718
• Molar Refractivity: 67.3876 cm^3
• Polarizability: 27.10131 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.413

Product Information

• Purity: 95%