2-hydroxypyridine-4-carbonitrile

• ChemBase ID: 12254
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: C(#N)c1ccnc(c1)O
• Canonical SMILES: N#Cc1ccnc(c1)O
• InChI: InChI=1S/C6H4N2O/c7-4-5-1-2-8-6(9)3-5/h1-3H,(H,8,9)
• InChIKey: QCOIIYBOBZFBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyridine-4-carbonitrile
• IUPAC Traditional name: 2-hydroxypyridine-4-carbonitrile
• Synonyms: 2-Hydroxyisonicotinonitrile

Database IDs

• CAS Number: 94805-51-3
• MDL Number: MFCD04037920
• PubChem SID: 160975561
• PubChem CID: 2761051

CALCULATED PROPERTIES

• Acid pKa: 10.134783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90255183
• LogD (pH = 7.4): 0.9017728
• Log P: 0.9025618
• Molar Refractivity: 31.9171 cm^3
• Polarizability: 11.883679 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-288°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: false