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

• ChemBase ID: 114100
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1([nH]c(cn1)c1ccc(cc1)OC)SCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cnc([nH]1)SCC(=O)O
• InChI: InChI=1S/C12H12N2O3S/c1-17-9-4-2-8(3-5-9)10-6-13-12(14-10)18-7-11(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)
• InChIKey: AQRDPVNSDIQIEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652641
• PubChem SID: 162100586
• PubChem CID: 33675940

CALCULATED PROPERTIES

• Acid pKa: 3.65353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17104466
• LogD (pH = 7.4): -1.3814099
• Log P: 0.6815496
• Molar Refractivity: 68.9541 cm^3
• Polarizability: 27.858759 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.982

Product Information

• Purity: 95+%