5-bromo-4-methyl-3-nitropyridin-2-amine

• ChemBase ID: 69099
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: c1(c(c(c(cn1)Br)C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(N)ncc(c1C)Br
• InChI: InChI=1S/C6H6BrN3O2/c1-3-4(7)2-9-6(8)5(3)10(11)12/h2H,1H3,(H2,8,9)
• InChIKey: KFVGEPWMVKZPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-methyl-3-nitropyridin-2-amine
• Synonyms: 5-Bromo-4-methyl-3-nitropyridin-2-amine; 2-Amino-5-bromo-3-nitro-4-picoline; 2-Amino-5-bromo-4-methyl-3-nitropyridine; 2-Amino-5-bromo-4-methyl-3-nitropyridine 98%

Database IDs

• CAS Number: 100367-40-6
• MDL Number: MFCD00092197
• PubChem SID: 162034828
• PubChem CID: 7213207

CALCULATED PROPERTIES

• Acid pKa: 16.093384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3931754
• LogD (pH = 7.4): 2.3932621
• Log P: 2.393263
• Molar Refractivity: 47.8995 cm^3
• Polarizability: 17.323809 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%