5-nitropyridine-3,4-diamine

• ChemBase ID: 34929
• Molecular Formular: C5H6N4O2
• Molecular Mass: 154.12674
• Monoisotopic Mass: 154.04907545
• SMILES: [N+](=O)(c1c(c(N)cnc1)N)[O-]
• Canonical SMILES: [O-][N+](=O)c1cncc(c1N)N
• InChI: InChI=1S/C5H6N4O2/c6-3-1-8-2-4(5(3)7)9(10)11/h1-2H,6H2,(H2,7,8)
• InChIKey: OMUADEPNIQXNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-3,4-diamine
• IUPAC Traditional name: 5-nitropyridine-3,4-diamine
• Synonyms: 5-Nitropyridine-3,4-diamine; 3,4-DIAMINO-5-NITROPYRIDINE

Database IDs

• CAS Number: 4318-68-7
• MDL Number: MFCD01099042
• PubChem SID: 160998236
• PubChem CID: 3370517

CALCULATED PROPERTIES

• Acid pKa: 19.31469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35117567
• LogD (pH = 7.4): -0.3128116
• Log P: -0.31229433
• Molar Refractivity: 39.6224 cm^3
• Polarizability: 13.698953 Å^3
• Polar Surface Area: 108.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%