3-hydroxypyridine-4-carbonitrile

• ChemBase ID: 89127
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: n1cc(c(cc1)C#N)O
• Canonical SMILES: N#Cc1ccncc1O
• InChI: InChI=1S/C6H4N2O/c7-3-5-1-2-8-4-6(5)9/h1-2,4,9H
• InChIKey: WHPBWFPVRFLVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyridine-4-carbonitrile
• IUPAC Traditional name: 3-hydroxypyridine-4-carbonitrile
• Synonyms: 3-Hydroxypyridine-4-carbonitrile; 4-Cyano-3-hydroxypyridine; 3-Hydroxyisonicotinonitrile

Database IDs

• CAS Number: 87032-82-4
• PubChem SID: 162076011
• PubChem CID: 12959077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30156648
• LogD (pH = 7.4): -0.02782926
• Log P: 0.30810425
• Molar Refractivity: 31.6036 cm^3
• Polarizability: 11.8828125 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.3106027

PROPERTIES

Physical Property

• Melting Point: 166-167°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon