6-bromo-3-nitropyridin-2-amine

• ChemBase ID: 42913
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: [N+](=O)(c1c(nc(cc1)Br)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N)Br
• InChI: InChI=1S/C5H4BrN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
• InChIKey: YRXZIHANXVKUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-bromo-3-nitropyridin-2-amine
• Synonyms: 6-Bromo-3-nitropyridin-2-amine; 2-Amino-6-bromo-3-nitropyridine; 6-Bromo-3-nitro-2-pyridinamine; 2-Amino-6-bromo-3-nitropyridine; 6-Bromo-3-nitro-2-pyridinamine; 6-Bromo-3-nitropyridin-2-amine

Database IDs

• CAS Number: 84487-04-7
• MDL Number: MFCD07774108
• PubChem SID: 162047676
• PubChem CID: 12097745

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 15.63833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0853636
• LogD (pH = 7.4): 2.0853639
• Log P: 2.0853639
• Molar Refractivity: 43.7005 cm^3
• Polarizability: 15.656393 Å^3
• Polar Surface Area: 82.05 Å^2

PROPERTIES

Physical Property

• Melting Point: 199 - 202 °C; 199-202°C; 199-202°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 98%