2-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 239989
• Molecular Formular: C12H9ClFNO2S
• Molecular Mass: 285.7217632
• Monoisotopic Mass: 285.00265543
• SMILES: c1(c(nc(s1)Cc1c(cc(cc1)F)Cl)C)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C12H9ClFNO2S/c1-6-11(12(16)17)18-10(15-6)4-7-2-3-8(14)5-9(7)13/h2-3,5H,4H2,1H3,(H,16,17)
• InChIKey: FRSGJOXREOPAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09959886
• PubChem SID: 164295899
• PubChem CID: 46741290

CALCULATED PROPERTIES

• Acid pKa: 3.0943553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8664688
• LogD (pH = 7.4): -0.20699467
• Log P: 3.2575822
• Molar Refractivity: 67.082 cm^3
• Polarizability: 25.292221 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%