4-bromo-N-butyl-5-methoxy-2-nitroaniline

• ChemBase ID: 290297
• Molecular Formular: C11H15BrN2O3
• Molecular Mass: 303.1524
• Monoisotopic Mass: 302.02660435
• SMILES: O=[N+](c1cc(Br)c(OC)cc1NCCCC)[O-]
• Canonical SMILES: CCCCNc1cc(OC)c(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C11H15BrN2O3/c1-3-4-5-13-9-7-11(17-2)8(12)6-10(9)14(15)16/h6-7,13H,3-5H2,1-2H3
• InChIKey: LJMISLNQOMYFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-butyl-5-methoxy-2-nitroaniline
• IUPAC Traditional name: 4-bromo-N-butyl-5-methoxy-2-nitroaniline
• Synonyms: 4-Bromo-N-butyl-5-methoxy-2-nitroaniline

Database IDs

• CAS Number: 1280786-70-0
• PubChem SID: 180675828
• PubChem CID: 53216253

CALCULATED PROPERTIES

• Acid pKa: 12.376514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9709885
• LogD (pH = 7.4): 3.9709885
• Log P: 3.9709885
• Molar Refractivity: 70.5319 cm^3
• Polarizability: 26.139816 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%