5,6-dimethyl-3-nitropyridin-2-amine

• ChemBase ID: 806360
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1c(c(cc(c1C)C)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(nc1N)C
• InChI: InChI=1S/C7H9N3O2/c1-4-3-6(10(11)12)7(8)9-5(4)2/h3H,1-2H3,(H2,8,9)
• InChIKey: MULMAEXBCVSFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 5,6-dimethyl-3-nitropyridin-2-amine
• Synonyms: 5,6-DIMETHYL-3-NITROPYRIDIN-2-AMINE

CALCULATED PROPERTIES

• Acid pKa: 16.909264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7525479
• LogD (pH = 7.4): 1.7558386
• Log P: 1.7558807
• Molar Refractivity: 44.8682 cm^3
• Polarizability: 16.025885 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%