2-hydroxy-4-methylpyridine-3-carbonitrile

• ChemBase ID: 286035
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1(c(nccc1C)O)C#N
• Canonical SMILES: N#Cc1c(C)ccnc1O
• InChI: InChI=1S/C7H6N2O/c1-5-2-3-9-7(10)6(5)4-8/h2-3H,1H3,(H,9,10)
• InChIKey: XSJRLWNOZDULKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4-methylpyridine-3-carbonitrile
• Synonyms: 2-hydroxy-4-methylnicotinonitrile

Database IDs

• MDL Number: MFCD00716620
• PubChem SID: 180671566
• PubChem CID: 10606782

CALCULATED PROPERTIES

• Acid pKa: 10.071933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4159706
• LogD (pH = 7.4): 1.4150726
• Log P: 1.4159832
• Molar Refractivity: 36.9583 cm^3
• Polarizability: 13.645363 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.045

Product Information

• Purity: 95%