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

• ChemBase ID: 114102
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1([nH]c(cn1)c1ccc(cc1)F)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncc([nH]1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O2S/c12-8-3-1-7(2-4-8)9-5-13-11(14-9)17-6-10(15)16/h1-5H,6H2,(H,13,14)(H,15,16)
• InChIKey: OEVVNDLPSOGCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03117535
• PubChem SID: 162099555
• PubChem CID: 860012

CALCULATED PROPERTIES

• Acid pKa: 3.5410686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41304305
• LogD (pH = 7.4): -1.1190747
• Log P: 0.9493876
• Molar Refractivity: 62.7073 cm^3
• Polarizability: 25.020802 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.179

Product Information

• Purity: 95+%