6-hydroxypyridine-3-carbonitrile

• ChemBase ID: 87676
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: n1cc(ccc1O)C#N
• Canonical SMILES: N#Cc1ccc(nc1)O
• InChI: InChI=1S/C6H4N2O/c7-3-5-1-2-6(9)8-4-5/h1-2,4H,(H,8,9)
• InChIKey: CCQUUHVUQQFTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxypyridine-3-carbonitrile
• Synonyms: 5-Cyano-2-hydroxypyridine; 6-Hydroxynicotinonitrile 98%; 6-Hydroxynicotinonitrile

Database IDs

• CAS Number: 95891-30-8; 94805-52-4
• MDL Number: MFCD07698589; MFCD06656489
• PubChem SID: 162074716
• PubChem CID: 7062197

CALCULATED PROPERTIES

• Acid pKa: 9.620082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9025292
• LogD (pH = 7.4): 0.89998555
• Log P: 0.9025618
• Molar Refractivity: 31.9171 cm^3
• Polarizability: 11.884086 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-258°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%