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

• ChemBase ID: 245337
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: n1(c(ncc1)SCC(=O)O)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CSc1nccn1c1cccc(c1)F
• InChI: InChI=1S/C11H9FN2O2S/c12-8-2-1-3-9(6-8)14-5-4-13-11(14)17-7-10(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: YGMHOOWRUWSDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655283
• PubChem SID: 164301247
• PubChem CID: 4961838

CALCULATED PROPERTIES

• Acid pKa: 3.6286783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45088333
• LogD (pH = 7.4): -1.1162921
• Log P: 1.0186199
• Molar Refractivity: 72.6872 cm^3
• Polarizability: 24.383879 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%