2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 234442
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1c([nH]c(c1Cc1ccccc1)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc(c([nH]1)C)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-9-11(7-10-5-3-2-4-6-10)15-13(14-9)18-8-12(16)17/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: RJTWMYBWAYDMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06358024
• PubChem SID: 164290352
• PubChem CID: 2513334

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.81785613
• LogD (pH = 7.4): -0.5845545
• Log P: 0.9856347
• Molar Refractivity: 71.9403 cm^3
• Polarizability: 27.529419 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.799694
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.349

Product Information

• Purity: 95%