5-cyano-6-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

• ChemBase ID: 254774
• Molecular Formular: C8H6N2O3S
• Molecular Mass: 210.20984
• Monoisotopic Mass: 210.00991306
• SMILES: c1(c(=O)[nH]c(c(c1)C#N)SC)C(=O)O
• Canonical SMILES: N#Cc1cc(C(=O)O)c(=O)[nH]c1SC
• InChI: InChI=1S/C8H6N2O3S/c1-14-7-4(3-9)2-5(8(12)13)6(11)10-7/h2H,1H3,(H,10,11)(H,12,13)
• InChIKey: DHWIFHCOMJIINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-6-(methylsulfanyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-cyano-6-(methylsulfanyl)-2-oxo-1H-pyridine-3-carboxylic acid
• Synonyms: 5-cyano-6-(methylthio)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03000388
• PubChem SID: 164310684
• PubChem CID: 659996

CALCULATED PROPERTIES

• Acid pKa: 2.050795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.909009
• LogD (pH = 7.4): -3.8092234
• Log P: 0.30027953
• Molar Refractivity: 61.1546 cm^3
• Polarizability: 19.02493 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.125

Product Information

• Purity: 95%