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

• ChemBase ID: 290314
• Molecular Formular: C8H10BrN3O2
• Molecular Mass: 260.0879
• Monoisotopic Mass: 258.99563858
• SMILES: O=[N+](c1c(C)c(Br)cnc1NCC)[O-]
• Canonical SMILES: CCNc1ncc(c(c1[N+](=O)[O-])C)Br
• InChI: InChI=1S/C8H10BrN3O2/c1-3-10-8-7(12(13)14)5(2)6(9)4-11-8/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: IBEKEYYPHDLMEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-ethyl-4-methyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-ethyl-4-methyl-3-nitropyridin-2-amine
• Synonyms: 5-Bromo-N-ethyl-4-methyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 1280786-58-4
• PubChem SID: 180675845
• PubChem CID: 53217430

CALCULATED PROPERTIES

• Acid pKa: 15.619584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0517173
• LogD (pH = 7.4): 3.0517745
• Log P: 3.0517752
• Molar Refractivity: 58.1415 cm^3
• Polarizability: 20.90199 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%