2-{[3-(trifluoromethyl)phenyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 250207
• Molecular Formular: C13H8F3NO2S
• Molecular Mass: 299.2683296
• Monoisotopic Mass: 299.02278416
• SMILES: c1(c(C(=O)O)cccn1)Sc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)c1cccnc1Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2S/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
• InChIKey: JIRPHTGRJDLTME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[3-(trifluoromethyl)phenyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD01569883
• PubChem SID: 164306117
• PubChem CID: 2799756

CALCULATED PROPERTIES

• Acid pKa: 3.6539707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2199385
• LogD (pH = 7.4): 0.74656403
• Log P: 4.0742116
• Molar Refractivity: 70.1286 cm^3
• Polarizability: 25.579838 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.937

Product Information

• Purity: 95%