4,6-dimethyl-3-nitropyridin-2-amine

• ChemBase ID: 812754
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: n1c(c(c(cc1C)C)[N+](=O)[O-])N
• Canonical SMILES: Cc1cc(C)c(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O2/c1-4-3-5(2)9-7(8)6(4)10(11)12/h3H,1-2H3,(H2,8,9)
• InChIKey: BMDWNSISXBATQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-3-nitropyridin-2-amine
• Synonyms: 4,6-DIMETHYL-3-NITROPYRIDIN-2-AMINE

Database IDs

• CAS Number: 22934-23-2

CALCULATED PROPERTIES

• Acid pKa: 16.419504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7264037
• LogD (pH = 7.4): 1.7554966
• Log P: 1.7558807
• Molar Refractivity: 44.8682 cm^3
• Polarizability: 16.026453 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%