3-nitropyridine-2,4-diamine

• ChemBase ID: 813520
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: n1c(c(c(cc1)N)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(N)ccnc1N
• InChI: InChI=1S/C5H6N4O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H,(H4,6,7,8)
• InChIKey: LXNNKGSAWMJWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-2,4-diamine
• IUPAC Traditional name: 3-nitropyridine-2,4-diamine
• Synonyms: 3-NITROPYRIDINE-2,4-DIAMINE

Database IDs

• CAS Number: 24501-21-1

CALCULATED PROPERTIES

• Acid pKa: 16.272717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09385453
• LogD (pH = 7.4): 0.89391786
• Log P: 0.9321632
• Molar Refractivity: 39.9359 cm^3
• Polarizability: 13.699711 Å^3
• Polar Surface Area: 108.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%