3,5-dinitropyridine-2,6-diamine

• ChemBase ID: 92767
• Molecular Formular: C5H5N5O4
• Molecular Mass: 199.1243
• Monoisotopic Mass: 199.03415367
• SMILES: n1c(c(cc(c1N)[N+](=O)[O-])[N+](=O)[O-])N
• Canonical SMILES: Nc1nc(N)c(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C5H5N5O4/c6-4-2(9(11)12)1-3(10(13)14)5(7)8-4/h1H,(H4,6,7,8)
• InChIKey: ZLJZDCVHRYAHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitropyridine-2,6-diamine
• IUPAC Traditional name: 3,5-dinitropyridine-2,6-diamine
• Synonyms: 3,5-Dinitropyridine-2,6-diamine; 2,6-Diamino-3,5-dinitropyridine

Database IDs

• CAS Number: 34981-11-8
• MDL Number: MFCD00224331
• PubChem SID: 162079465
• PubChem CID: 542959

CALCULATED PROPERTIES

• Acid pKa: 14.169219
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4666047
• LogD (pH = 7.4): 1.4666048
• Log P: 1.466605
• Molar Refractivity: 46.5699 cm^3
• Polarizability: 15.808915 Å^3
• Polar Surface Area: 151.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%