2-hydroxypyridine-3-carbonitrile

• ChemBase ID: 67908
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: c1(c(cccn1)C#N)O
• Canonical SMILES: N#Cc1cccnc1O
• InChI: InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
• InChIKey: DYUMBFTYRJMAFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxypyridine-3-carbonitrile
• Synonyms: 3-Cyano-2-hydroxypyridine; 2-Hydroxy-nicotinonitrile; 3-Cyano-2-hydroxypyridine; 2-Oxo-1,2-dihydro-3-pyridinecarbonitrile; 3-Cyano-2-pyridinol; 3-Cyano-2-pyridone; 2-Hydroxy-3-cyanopyridine

Database IDs

• CAS Number: 20577-27-9
• PubChem SID: 162033643
• PubChem CID: 577543

CALCULATED PROPERTIES

• Acid pKa: 9.937823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90254605
• LogD (pH = 7.4): 0.90132254
• Log P: 0.9025618
• Molar Refractivity: 31.9171 cm^3
• Polarizability: 11.886553 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Dark Yellow Solid
• Melting Point: 218-220°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%