2-[(difluoromethyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 248792
• Molecular Formular: C7H5F2NO2S
• Molecular Mass: 205.1819064
• Monoisotopic Mass: 205.00090585
• SMILES: c1(SC(F)F)c(C(=O)O)cccn1
• Canonical SMILES: FC(Sc1ncccc1C(=O)O)F
• InChI: InChI=1S/C7H5F2NO2S/c8-7(9)13-5-4(6(11)12)2-1-3-10-5/h1-3,7H,(H,11,12)
• InChIKey: LUIBZYAYEDRJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(difluoromethyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(difluoromethyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(difluoromethyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD06655574
• PubChem SID: 164304702
• PubChem CID: 4962140

CALCULATED PROPERTIES

• Acid pKa: 3.640498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83210325
• LogD (pH = 7.4): -0.6357289
• Log P: 2.695385
• Molar Refractivity: 44.4075 cm^3
• Polarizability: 16.38311 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%