3,5-dinitropyridin-2-amine

• ChemBase ID: 815937
• Molecular Formular: C5H4N4O4
• Molecular Mass: 184.10966
• Monoisotopic Mass: 184.02325463
• SMILES: n1cc(cc(c1N)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C5H4N4O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H,(H2,6,7)
• InChIKey: QNZDCKBBTJYQDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitropyridin-2-amine
• IUPAC Traditional name: 3,5-dinitropyridin-2-amine
• Synonyms: 6-AMINO-3,5-DINITROPYRIDINE

Database IDs

• CAS Number: 3073-30-1

CALCULATED PROPERTIES

• Acid pKa: 14.372648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0510733
• LogD (pH = 7.4): 1.0510733
• Log P: 1.0510733
• Molar Refractivity: 41.556 cm^3
• Polarizability: 14.627963 Å^3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%