3-cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid

• ChemBase ID: 252211
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(c(cc(nc1SC)C1CC1)C(=O)O)C#N
• Canonical SMILES: CSc1nc(cc(c1C#N)C(=O)O)C1CC1
• InChI: InChI=1S/C11H10N2O2S/c1-16-10-8(5-12)7(11(14)15)4-9(13-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,15)
• InChIKey: XWFRSQOPUQMYFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid
• Synonyms: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid

Database IDs

• MDL Number: MFCD08245270
• PubChem SID: 164308121
• PubChem CID: 9361752

CALCULATED PROPERTIES

• Acid pKa: 3.4522994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36560118
• LogD (pH = 7.4): -0.9859995
• Log P: 2.4030936
• Molar Refractivity: 61.942 cm^3
• Polarizability: 23.252792 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.396

Product Information

• Purity: 95%