4-bromo-N-tert-butyl-2-nitro-5-propoxyaniline

• ChemBase ID: 290298
• Molecular Formular: C13H19BrN2O3
• Molecular Mass: 331.20556
• Monoisotopic Mass: 330.05790448
• SMILES: CCCOc1c(Br)cc([N+](=O)[O-])c(NC(C)(C)C)c1
• Canonical SMILES: CCCOc1cc(NC(C)(C)C)c(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C13H19BrN2O3/c1-5-6-19-12-8-10(15-13(2,3)4)11(16(17)18)7-9(12)14/h7-8,15H,5-6H2,1-4H3
• InChIKey: IGJKOHOAQWXYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-tert-butyl-2-nitro-5-propoxyaniline
• IUPAC Traditional name: 4-bromo-N-tert-butyl-2-nitro-5-propoxyaniline
• Synonyms: 4-Bromo-N-(tert-butyl)-2-nitro-5-propoxyaniline

Database IDs

• CAS Number: 1305322-90-0
• PubChem SID: 180675829
• PubChem CID: 54759061

CALCULATED PROPERTIES

• Acid pKa: 13.218328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5803795
• LogD (pH = 7.4): 4.580379
• Log P: 4.5803795
• Molar Refractivity: 79.7365 cm^3
• Polarizability: 29.765503 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%