2-bromo-3-nitropyridin-4-amine

• ChemBase ID: 70068
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: c1(c(c(ccn1)N)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1c(N)ccnc1Br
• InChI: InChI=1S/C5H4BrN3O2/c6-5-4(9(10)11)3(7)1-2-8-5/h1-2H,(H2,7,8)
• InChIKey: NHZOXEVQBKIVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84487-14-9
• MDL Number: MFCD11656226
• PubChem SID: 162035793
• PubChem CID: 13040400

CALCULATED PROPERTIES

• Acid pKa: 19.719711
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4908999
• LogD (pH = 7.4): 1.4909062
• Log P: 1.4909062
• Molar Refractivity: 43.387 cm^3
• Polarizability: 15.659298 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%