3,5-dinitropyridin-4-amine

• ChemBase ID: 68479
• Molecular Formular: C5H4N4O4
• Molecular Mass: 184.10966
• Monoisotopic Mass: 184.02325463
• SMILES: c1c(c(c(cn1)[N+](=O)[O-])N)[N+](=O)[O-]
• Canonical SMILES: Nc1c(cncc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C5H4N4O4/c6-5-3(8(10)11)1-7-2-4(5)9(12)13/h1-2H,(H2,6,7)
• InChIKey: IEUQRKITTGSLJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitropyridin-4-amine
• IUPAC Traditional name: 3,5-dinitropyridin-4-amine
• Synonyms: 4-Amino-3,5-dinitropyridine

Database IDs

• CAS Number: 31793-29-0
• MDL Number: MFCD00160302
• PubChem SID: 162034210
• PubChem CID: 271323

CALCULATED PROPERTIES

• Acid pKa: 14.452158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1066154
• LogD (pH = 7.4): 1.1066158
• Log P: 1.1066158
• Molar Refractivity: 41.2425 cm^3
• Polarizability: 14.626475 Å^3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%