2-{[5-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 114101
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1([nH]c(cn1)c1ccc(cc1)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncc([nH]1)c1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2S/c1-8-2-4-9(5-3-8)10-6-13-12(14-10)17-7-11(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: VUUZGPHYLJUXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(4-methylphenyl)-3H-imidazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(4-methylphenyl)-1{H}-imidazol-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD16652642
• PubChem SID: 162099120
• PubChem CID: 33675944

CALCULATED PROPERTIES

• Acid pKa: 3.8666239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9652939
• LogD (pH = 7.4): -0.6305216
• Log P: 1.4289083
• Molar Refractivity: 67.5321 cm^3
• Polarizability: 27.102997 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.324

Product Information

• Purity: 95+%