5-hydroxypyridine-3-carbonitrile

• ChemBase ID: 67312
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: c1c(cc(cn1)O)C#N
• Canonical SMILES: Oc1cc(cnc1)C#N
• InChI: InChI=1S/C6H4N2O/c7-2-5-1-6(9)4-8-3-5/h1,3-4,9H
• InChIKey: KAXIYYPIORYZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-hydroxypyridine-3-carbonitrile
• Synonyms: 3-Cyano-5-hydroxypyridine; 3-Cyano-5-hydroxypyridine; 3-氰基-5-羟基吡啶

Database IDs

• CAS Number: 152803-24-2
• MDL Number: MFCD11044307
• PubChem SID: 162033048
• PubChem CID: 15342142

CALCULATED PROPERTIES

• Acid pKa: 7.616026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30482188
• LogD (pH = 7.4): 0.10708923
• Log P: 0.30810425
• Molar Refractivity: 31.6036 cm^3
• Polarizability: 11.882327 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-217°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%