2-{[(4-fluorophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 118673
• Molecular Formular: C13H10FNO2S
• Molecular Mass: 263.2874032
• Monoisotopic Mass: 263.04162779
• SMILES: c1(c(SCc2ccc(F)cc2)nccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C13H10FNO2S/c14-10-5-3-9(4-6-10)8-18-12-11(13(16)17)2-1-7-15-12/h1-7H,8H2,(H,16,17)
• InChIKey: NKKMJXDCMFNXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-[(4-Fluorobenzyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD03123099
• PubChem SID: 162098492
• PubChem CID: 859339

CALCULATED PROPERTIES

• Acid pKa: 3.6972392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5553889
• LogD (pH = 7.4): 0.07580931
• Log P: 3.25142
• Molar Refractivity: 69.1079 cm^3
• Polarizability: 25.945671 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Partition Coefficient: 3.287
• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%; 95+%