N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetamide

• ChemBase ID: 115200
• Molecular Formular: C13H14ClN3O2S
• Molecular Mass: 311.78716
• Monoisotopic Mass: 311.04952538
• SMILES: n1(c(ncc1CO)S)CC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: OCc1cnc(n1CC(=O)NCc1ccc(cc1)Cl)S
• InChI: InChI=1S/C13H14ClN3O2S/c14-10-3-1-9(2-4-10)5-15-12(19)7-17-11(8-18)6-16-13(17)20/h1-4,6,18H,5,7-8H2,(H,15,19)(H,16,20)
• InChIKey: GTIKUJLEKUDEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-sulfanyl-1H-imidazol-1-yl]acetamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-sulfanylimidazol-1-yl]acetamide
• Synonyms: N-(4-chlorobenzyl)-2-[5-(hydroxymethyl)-2-mercapto-1H-imidazol-1-yl]acetamide

Database IDs

• MDL Number: MFCD09743116
• PubChem SID: 162101231
• PubChem CID: 42281634

CALCULATED PROPERTIES

• Acid pKa: 7.8148446
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1487716
• LogD (pH = 7.4): 1.0953796
• Log P: 1.231795
• Molar Refractivity: 80.3069 cm^3
• Polarizability: 30.89631 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.833

Product Information

• Purity: 95+%