2-{[1-(3,4-dimethylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 243474
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1(c(ncc1)SCC(=O)O)c1cc(c(cc1)C)C
• Canonical SMILES: OC(=O)CSc1nccn1c1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14N2O2S/c1-9-3-4-11(7-10(9)2)15-6-5-14-13(15)18-8-12(16)17/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: MKJVZQNSMLUQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06378224
• PubChem SID: 164299384
• PubChem CID: 4961713

CALCULATED PROPERTIES

• Acid pKa: 3.8585243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4411098
• LogD (pH = 7.4): -0.1922571
• Log P: 1.9295415
• Molar Refractivity: 82.5532 cm^3
• Polarizability: 28.199736 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%