5-hydroxypyridine-2-carbonitrile

• ChemBase ID: 88777
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: n1c(ccc(c1)O)C#N
• Canonical SMILES: N#Cc1ccc(cn1)O
• InChI: InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)4-8-5/h1-2,4,9H
• InChIKey: YUEKWNYGXNDQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypyridine-2-carbonitrile
• IUPAC Traditional name: 5-hydroxypyridine-2-carbonitrile
• Synonyms: 5-Hydroxypicolinonitrile; 2-Cyano-5-hydroxypyridine; 6-Cyanopyridin-3-ol; 5-Hydroxypyridine-2-carbonitrile; 2-Cyano-5-hydroxypyridine

Database IDs

• CAS Number: 86869-14-9
• PubChem SID: 162075684
• PubChem CID: 21413773

CALCULATED PROPERTIES

• Acid pKa: 7.1590314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68471044
• LogD (pH = 7.4): 0.270491
• Log P: 0.6939546
• Molar Refractivity: 31.2316 cm^3
• Polarizability: 11.886456 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%