3-bromo-5-nitropyridin-4-amine

• ChemBase ID: 65730
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: c1ncc(c(c1[N+](=O)[O-])N)Br
• Canonical SMILES: [O-][N+](=O)c1cncc(c1N)Br
• InChI: InChI=1S/C5H4BrN3O2/c6-3-1-8-2-4(5(3)7)9(10)11/h1-2H,(H2,7,8)
• InChIKey: UXDLBXRMNSJEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitropyridin-4-amine
• IUPAC Traditional name: 3-bromo-5-nitropyridin-4-amine
• Synonyms: 3-Bromo-5-nitropyridin-4-amine

Database IDs

• CAS Number: 89284-05-9
• MDL Number: MFCD01646057
• PubChem SID: 162031469
• PubChem CID: 4997588

CALCULATED PROPERTIES

• Acid pKa: 18.192423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2848305
• LogD (pH = 7.4): 1.2853773
• Log P: 1.2853843
• Molar Refractivity: 42.5448 cm^3
• Polarizability: 15.6116905 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 346°C
• Density: 1.929
• Refractive Index: 1.682
• Hydrophobicity(logP): 1.771

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%