3-bromo-5-nitropyridin-2-amine

• ChemBase ID: 22263
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: c1(cnc(c(c1)Br)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Br)N
• InChI: InChI=1S/C5H4BrN3O2/c6-4-1-3(9(10)11)2-8-5(4)7/h1-2H,(H2,7,8)
• InChIKey: OFXNHXMPRZDIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitropyridin-2-amine
• IUPAC Traditional name: 3-bromo-5-nitropyridin-2-amine
• Synonyms: 3-bromo-5-nitropyridin-2-amine; 2-Amino-3-bromo-5-nitropyridine; 2-Amino-3-bromo-5-nitropyridine 98%

Database IDs

• CAS Number: 15862-31-4
• MDL Number: MFCD00955628
• PubChem SID: 160985570
• PubChem CID: 2734412

CALCULATED PROPERTIES

• Acid pKa: 18.094288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2298403
• LogD (pH = 7.4): 1.2298417
• Log P: 1.2298418
• Molar Refractivity: 42.8583 cm^3
• Polarizability: 15.613279 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C
• Hydrophobicity(logP): 1.281

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%