2-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 264198
• Molecular Formular: C12H10FNO2S
• Molecular Mass: 251.2767032
• Monoisotopic Mass: 251.04162779
• SMILES: n1c(scc1CC(=O)O)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C12H10FNO2S/c13-9-3-1-8(2-4-9)5-11-14-10(7-17-11)6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: SWVRUVKWCNRFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}acetic acid
• Synonyms: 2-{2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD11205907
• PubChem SID: 164320108
• PubChem CID: 43152247

CALCULATED PROPERTIES

• Acid pKa: 4.056118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.206779
• LogD (pH = 7.4): -0.42476338
• Log P: 2.5195296
• Molar Refractivity: 61.581 cm^3
• Polarizability: 23.410963 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%