2-amino-5-bromopyridine-3-carbaldehyde

• ChemBase ID: 43226
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: c1(c(ncc(c1)Br)N)C=O
• Canonical SMILES: O=Cc1cc(Br)cnc1N
• InChI: InChI=1S/C6H5BrN2O/c7-5-1-4(3-10)6(8)9-2-5/h1-3H,(H2,8,9)
• InChIKey: KDOAJEVCIZYWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromopyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-5-bromopyridine-3-carbaldehyde
• Synonyms: 2-Amino-5-bromonicotinaldehyde

Database IDs

• CAS Number: 206997-15-1
• MDL Number: MFCD09607904
• PubChem SID: 162047989
• PubChem CID: 24213792

CALCULATED PROPERTIES

• Acid pKa: 19.936884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6404008
• LogD (pH = 7.4): 1.6522071
• Log P: 1.65236
• Molar Refractivity: 43.1218 cm^3
• Polarizability: 15.440285 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%