4-bromo-3-nitropyridin-2-amine

• ChemBase ID: 288784
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: O=[N+](c1c(Br)ccnc1N)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Br)ccnc1N
• InChI: InChI=1S/C5H4BrN3O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H,(H2,7,8)
• InChIKey: WCHFLLNYYVWJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitropyridin-2-amine
• IUPAC Traditional name: 4-bromo-3-nitropyridin-2-amine
• Synonyms: 2-Amino-4-bromo-3-nitropyridine

Database IDs

• CAS Number: 84487-10-5
• PubChem SID: 180674315
• PubChem CID: 13040391

CALCULATED PROPERTIES

• Acid pKa: 15.654781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8798285
• LogD (pH = 7.4): 1.8798416
• Log P: 1.8798418
• Molar Refractivity: 42.8583 cm^3
• Polarizability: 15.613357 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%