5-bromo-3-nitro-N-(1-phenylethyl)pyridin-2-amine

• ChemBase ID: 309828
• Molecular Formular: C13H12BrN3O2
• Molecular Mass: 322.15728
• Monoisotopic Mass: 321.01128864
• SMILES: c1([N+](=O)[O-])c(NC(c2ccccc2)C)ncc(c1)Br
• Canonical SMILES: Brc1cnc(c(c1)[N+](=O)[O-])NC(c1ccccc1)C
• InChI: InChI=1S/C13H12BrN3O2/c1-9(10-5-3-2-4-6-10)16-13-12(17(18)19)7-11(14)8-15-13/h2-9H,1H3,(H,15,16)
• InChIKey: AQJCSYPKGYPFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-nitro-N-(1-phenylethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-nitro-N-(1-phenylethyl)pyridin-2-amine
• Synonyms: 5-bromo-3-nitro-N-(1-phenylethyl)-2-pyridinamine

Database IDs

• MDL Number: MFCD16381254

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3225923
• LogD (pH = 7.4): 4.3225937
• Log P: 4.322594
• Molar Refractivity: 77.3831 cm^3
• Polarizability: 28.54998 Å^3
• Polar Surface Area: 68.06 Å^2