5-chloro-2-hydroxypyridine-3-carbonitrile

• ChemBase ID: 43761
• Molecular Formular: C6H3ClN2O
• Molecular Mass: 154.55382
• Monoisotopic Mass: 153.99339041
• SMILES: c1(cnc(c(c1)C#N)O)Cl
• Canonical SMILES: N#Cc1cc(Cl)cnc1O
• InChI: InChI=1S/C6H3ClN2O/c7-5-1-4(2-8)6(10)9-3-5/h1,3H,(H,9,10)
• InChIKey: AKMIOMIUEDPIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-2-hydroxypyridine-3-carbonitrile
• Synonyms: 5-Chloro-2-hydroxynicotinonitrile

Database IDs

• CAS Number: 1048913-62-7
• MDL Number: MFCD11100231
• PubChem SID: 162048524
• PubChem CID: 14211657

CALCULATED PROPERTIES

• Acid pKa: 9.524738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.506566
• LogD (pH = 7.4): 1.5034068
• Log P: 1.5066065
• Molar Refractivity: 36.7219 cm^3
• Polarizability: 13.833091 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201 °C; 199-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%