5-cyano-6-hydroxy-4-methylpyridine-3-carboxylic acid

• ChemBase ID: 61176
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(c(c(c(nc1)O)C#N)C)C(=O)O
• Canonical SMILES: N#Cc1c(O)ncc(c1C)C(=O)O
• InChI: InChI=1S/C8H6N2O3/c1-4-5(2-9)7(11)10-3-6(4)8(12)13/h3H,1H3,(H,10,11)(H,12,13)
• InChIKey: MPDUSZMEFYFEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyano-6-hydroxy-4-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-cyano-6-hydroxy-4-methylpyridine-3-carboxylic acid
• Synonyms: 5-Cyano-6-hydroxy-4-methylnicotinic acid

Database IDs

• MDL Number: MFCD18917039
• PubChem SID: 162026917
• PubChem CID: 56698902

CALCULATED PROPERTIES

• Acid pKa: 3.5629404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8575419
• LogD (pH = 7.4): -2.2825234
• Log P: 1.0735661
• Molar Refractivity: 44.2145 cm^3
• Polarizability: 16.082985 Å^3
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false