2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 266708
• Molecular Formular: C11H7F2NO2S
• Molecular Mass: 255.2405864
• Monoisotopic Mass: 255.01655591
• SMILES: n1c(scc1CC(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)Cc1csc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C11H7F2NO2S/c12-8-2-1-6(3-9(8)13)11-14-7(5-17-11)4-10(15)16/h1-3,5H,4H2,(H,15,16)
• InChIKey: YMZPOYXKTZBOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12110827
• PubChem SID: 164322618
• PubChem CID: 43658690

CALCULATED PROPERTIES

• Acid pKa: 3.991247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.433479
• LogD (pH = 7.4): -0.20649709
• Log P: 2.9658113
• Molar Refractivity: 67.7364 cm^3
• Polarizability: 22.095955 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%