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

• ChemBase ID: 29719
• Molecular Formular: C6H6BrN3O2
• Molecular Mass: 232.03474
• Monoisotopic Mass: 230.96433845
• SMILES: c1(cnc(c(c1)[N+](=O)[O-])NC)Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1NC
• InChI: InChI=1S/C6H6BrN3O2/c1-8-6-5(10(11)12)2-4(7)3-9-6/h2-3H,1H3,(H,8,9)
• InChIKey: KOPIJZGJPUGTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-methyl-3-nitropyridin-2-amine
• Synonyms: 5-Bromo-N-methyl-3-nitropyridin-2-amine; 5-Bromo-N-methyl-3-nitropyridin-2-amine; 5-BROMO-2-METHYLAMINO-3-NITROPYRIDINE

Database IDs

• CAS Number: 70232-59-6
• MDL Number: MFCD07375006
• PubChem SID: 160993026
• PubChem CID: 10868149

CALCULATED PROPERTIES

• Acid pKa: 15.968475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1815438
• LogD (pH = 7.4): 2.1815457
• Log P: 2.181546
• Molar Refractivity: 48.3517 cm^3
• Polarizability: 17.388096 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN3O2

DETAILS

Sigma Aldrich - ADE000427

Other Notes
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