5-acetyl-2-hydroxy-6-methylpyridine-3-carbonitrile

• ChemBase ID: 39739
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c(nc(c(c1)C#N)O)C)C(=O)C
• Canonical SMILES: N#Cc1cc(C(=O)C)c(nc1O)C
• InChI: InChI=1S/C9H8N2O2/c1-5-8(6(2)12)3-7(4-10)9(13)11-5/h3H,1-2H3,(H,11,13)
• InChIKey: BPHCKZKXAHIRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-hydroxy-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-hydroxy-6-methylpyridine-3-carbonitrile
• Synonyms: 5-Acetyl-2-hydroxy-6-methylnicotinonitrile

Database IDs

• CAS Number: 52600-53-0
• MDL Number: MFCD00084860
• PubChem SID: 161003046
• PubChem CID: 2765476

CALCULATED PROPERTIES

• Acid pKa: 8.527789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5911785
• LogD (pH = 7.4): 0.5608647
• Log P: 0.5915795
• Molar Refractivity: 46.9114 cm^3
• Polarizability: 17.407036 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235 °C; 233-235°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%