4-hydroxy-2,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 238108
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c1(c(nc(cc1O)C)C)C#N
• Canonical SMILES: N#Cc1c(O)cc(nc1C)C
• InChI: InChI=1S/C8H8N2O/c1-5-3-8(11)7(4-9)6(2)10-5/h3H,1-2H3,(H,10,11)
• InChIKey: WCEYMLHGVQQBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 4-hydroxy-2,6-dimethylpyridine-3-carbonitrile
• Synonyms: 4-hydroxy-2,6-dimethylpyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD02734267
• PubChem SID: 164294018
• PubChem CID: 13148535

CALCULATED PROPERTIES

• Acid pKa: 9.106386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57072556
• LogD (pH = 7.4): 0.56256056
• Log P: 0.5708446
• Molar Refractivity: 40.7866 cm^3
• Polarizability: 15.402243 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 1.803

Product Information

• Purity: 95%