6-tert-butyl-3-nitropyridin-2-amine

• ChemBase ID: 802767
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1c(c(ccc1C(C)(C)C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1N)C(C)(C)C
• InChI: InChI=1S/C9H13N3O2/c1-9(2,3)7-5-4-6(12(13)14)8(10)11-7/h4-5H,1-3H3,(H2,10,11)
• InChIKey: UQSFEYFDDLNRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-tert-butyl-3-nitropyridin-2-amine
• Synonyms: 6-TERT-BUTYL-3-NITROPYRIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 16.184072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0415564
• LogD (pH = 7.4): 3.0419903
• Log P: 3.0419958
• Molar Refractivity: 53.5294 cm^3
• Polarizability: 19.75323 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%