3-hydroxypyridine-2-carbonitrile

• ChemBase ID: 19121
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: n1c(c(ccc1)O)C#N
• Canonical SMILES: N#Cc1ncccc1O
• InChI: InChI=1S/C6H4N2O/c7-4-5-6(9)2-1-3-8-5/h1-3,9H
• InChIKey: XTVFTOVNAKNVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyridine-2-carbonitrile
• IUPAC Traditional name: 3-hydroxypyridine-2-carbonitrile
• Synonyms: 2-Cyano-3-hydroxypyridine; 3-Hydroxypyridine-2-carbonitrile; 3-Hydroxypicolinonitrile; 2-Cyano-3-hydroxypyridine

Database IDs

• CAS Number: 932-35-4
• MDL Number: MFCD01646135
• PubChem SID: 160982428
• PubChem CID: 101920

CALCULATED PROPERTIES

• Acid pKa: 7.4343023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6890044
• LogD (pH = 7.4): 0.418684
• Log P: 0.6939546
• Molar Refractivity: 31.2316 cm^3
• Polarizability: 11.888668 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%