6-hydroxy-2-methylpyridine-3-carbonitrile

• ChemBase ID: 52775
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c(nc(cc1)O)C)C#N
• Canonical SMILES: Cc1nc(O)ccc1C#N
• InChI: InChI=1S/C7H6N2O/c1-5-6(4-8)2-3-7(10)9-5/h2-3H,1H3,(H,9,10)
• InChIKey: BZFYYPFFELGRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxy-2-methylpyridine-3-carbonitrile
• Synonyms: 6-Hydroxy-2-methylnicotinonitrile; 3-CYANO-6-HYDROXY-2-METHYLPYRIDINE

Database IDs

• CAS Number: 41877-40-1
• MDL Number: MFCD09909816
• PubChem SID: 162057538
• PubChem CID: 11378516

CALCULATED PROPERTIES

• Acid pKa: 9.802895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0339102
• LogD (pH = 7.4): 1.0322385
• Log P: 1.033932
• Molar Refractivity: 36.5086 cm^3
• Polarizability: 13.644545 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%