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

• ChemBase ID: 248426
• Molecular Formular: C10H5F2NO2S
• Molecular Mass: 241.2140064
• Monoisotopic Mass: 241.00090585
• SMILES: c1(sc(nc1)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H5F2NO2S/c11-6-2-1-5(3-7(6)12)9-13-4-8(16-9)10(14)15/h1-4H,(H,14,15)
• InChIKey: HLPZSVRSWNQYJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12110829
• PubChem SID: 164304336
• PubChem CID: 43658692

CALCULATED PROPERTIES

• Acid pKa: 3.2292688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47788718
• LogD (pH = 7.4): -0.7088121
• Log P: 2.732235
• Molar Refractivity: 63.8411 cm^3
• Polarizability: 20.290623 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%