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

• ChemBase ID: 267768
• Molecular Formular: C10H5F2NO2S
• Molecular Mass: 241.2140064
• Monoisotopic Mass: 241.00090585
• SMILES: c1(nc(sc1)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H5F2NO2S/c11-6-2-1-5(3-7(6)12)9-13-8(4-16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: GBWFVHNWUPDSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12110826
• PubChem SID: 164323678
• PubChem CID: 43658689

CALCULATED PROPERTIES

• Acid pKa: 3.1768076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68411106
• LogD (pH = 7.4): -0.46423134
• Log P: 2.985646
• Molar Refractivity: 63.685 cm^3
• Polarizability: 20.286013 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.149

Product Information

• Purity: 95%