5-bromo-6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 43251
• Molecular Formular: C6H4BrNO2
• Molecular Mass: 202.00546
• Monoisotopic Mass: 200.94254037
• SMILES: c1(=O)c(cc(c[nH]1)C=O)Br
• Canonical SMILES: O=Cc1c[nH]c(=O)c(c1)Br
• InChI: InChI=1S/C6H4BrNO2/c7-5-1-4(3-9)2-8-6(5)10/h1-3H,(H,8,10)
• InChIKey: DEJDGSPQIRGGME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 5-bromo-6-oxo-1H-pyridine-3-carbaldehyde
• Synonyms: 5-Bromo-6-oxo-1,6-dihydro-3-pyridinecarbaldehyde

Database IDs

• MDL Number: MFCD09607921
• PubChem SID: 162048014
• PubChem CID: 24213806

CALCULATED PROPERTIES

• Acid pKa: 9.573539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11876064
• LogD (pH = 7.4): 0.11622247
• Log P: 0.118793115
• Molar Refractivity: 40.7284 cm^3
• Polarizability: 14.839164 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%