2-amino-6-bromopyridine-3-carbaldehyde

• ChemBase ID: 814231
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: c1c(c(nc(c1)Br)N)C=O
• Canonical SMILES: Nc1nc(Br)ccc1C=O
• InChI: InChI=1S/C6H5BrN2O/c7-5-2-1-4(3-10)6(8)9-5/h1-3H,(H2,8,9)
• InChIKey: PDUINDAMJWUPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-bromopyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-6-bromopyridine-3-carbaldehyde
• Synonyms: 2-amino-6-bromonicotinaldehyde

Database IDs

• CAS Number: 1196156-67-8

CALCULATED PROPERTIES

• Acid pKa: 19.5426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.857692
• LogD (pH = 7.4): 1.8578795
• Log P: 1.8578819
• Molar Refractivity: 43.964 cm^3
• Polarizability: 15.487267 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%