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

• ChemBase ID: 239990
• Molecular Formular: C12H9ClFNO2S
• Molecular Mass: 285.7217632
• Monoisotopic Mass: 285.00265543
• SMILES: n1c(scc1CC(=O)O)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OC(=O)Cc1csc(n1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C12H9ClFNO2S/c13-10-4-8(14)2-1-7(10)3-11-15-9(6-18-11)5-12(16)17/h1-2,4,6H,3,5H2,(H,16,17)
• InChIKey: GAPJSWQEDIJNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959887
• PubChem SID: 164295900
• PubChem CID: 46741291

CALCULATED PROPERTIES

• Acid pKa: 3.9019587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6619111
• LogD (pH = 7.4): 0.10044648
• Log P: 3.1173222
• Molar Refractivity: 66.3858 cm^3
• Polarizability: 25.369701 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%