2-{[3-cyano-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 247438
• Molecular Formular: C9H5F3N2O3S
• Molecular Mass: 278.2078096
• Monoisotopic Mass: 277.99729769
• SMILES: c1(c([nH]c(=O)cc1C(F)(F)F)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(cc(=O)[nH]c1SCC(=O)O)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O3S/c10-9(11,12)5-1-6(15)14-8(4(5)2-13)18-3-7(16)17/h1H,3H2,(H,14,15)(H,16,17)
• InChIKey: BCKNFHHFPMZJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-6-oxo-4-(trifluoromethyl)-1H-pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06655429
• PubChem SID: 164303348
• PubChem CID: 2560417

CALCULATED PROPERTIES

• Acid pKa: 2.3387387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.212887
• LogD (pH = 7.4): -3.9671535
• Log P: 0.4874742
• Molar Refractivity: 66.527 cm^3
• Polarizability: 20.518108 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 204°C
• Hydrophobicity(logP): 0.139

Product Information

• Purity: 95%