2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 246675
• Molecular Formular: C11H7F2NO2S
• Molecular Mass: 255.2405864
• Monoisotopic Mass: 255.01655591
• SMILES: c1(sc(nc1C)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H7F2NO2S/c1-5-9(11(15)16)17-10(14-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H,15,16)
• InChIKey: VJGGFJCKKIOYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(3,4-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12110828
• PubChem SID: 164302585
• PubChem CID: 43658691

CALCULATED PROPERTIES

• Acid pKa: 3.0765412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46670672
• LogD (pH = 7.4): -0.6018419
• Log P: 2.8636053
• Molar Refractivity: 68.4326 cm^3
• Polarizability: 22.0212 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.148

Product Information

• Purity: 95%