5-bromo-6-hydroxypyridine-3-carbonitrile

• ChemBase ID: 43978
• Molecular Formular: C6H3BrN2O
• Molecular Mass: 199.00482
• Monoisotopic Mass: 197.94287473
• SMILES: c1(cnc(c(c1)Br)O)C#N
• Canonical SMILES: N#Cc1cnc(c(c1)Br)O
• InChI: InChI=1S/C6H3BrN2O/c7-5-1-4(2-8)3-9-6(5)10/h1,3H,(H,9,10)
• InChIKey: NCIBXYJEJGGUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 5-bromo-6-hydroxypyridine-3-carbonitrile
• Synonyms: 5-Bromo-6-hydroxynicotinonitrile

Database IDs

• CAS Number: 19840-44-9
• MDL Number: MFCD11100229
• PubChem SID: 162048741
• PubChem CID: 30772107

CALCULATED PROPERTIES

• Acid pKa: 8.300311
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6706368
• LogD (pH = 7.4): 1.6206208
• Log P: 1.6713144
• Molar Refractivity: 39.5399 cm^3
• Polarizability: 14.881266 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261 °C; 259-261°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%