1-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 233952
• Molecular Formular: C11H9FN2O2S
• Molecular Mass: 252.2647632
• Monoisotopic Mass: 252.03687676
• SMILES: c1(n(c(nc1)SC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CSc1ncc(n1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C11H9FN2O2S/c1-17-11-13-6-9(10(15)16)14(11)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
• InChIKey: JHAJBCBHPAHTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-2-(methylsulfanyl)imidazole-4-carboxylic acid
• Synonyms: 1-(4-fluorophenyl)-2-(methylthio)-1H-imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06335024
• PubChem SID: 164289862
• PubChem CID: 2113884

CALCULATED PROPERTIES

• Acid pKa: 2.404882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21202321
• LogD (pH = 7.4): -1.2432588
• Log P: 1.7726766
• Molar Refractivity: 73.5887 cm^3
• Polarizability: 24.361092 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.276

Product Information

• Purity: 95%