6-methyl-3,5-dinitropyridin-2-amine

• ChemBase ID: 91486
• Molecular Formular: C6H6N4O4
• Molecular Mass: 198.13624
• Monoisotopic Mass: 198.03890469
• SMILES: n1c(c(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(nc1C)N
• InChI: InChI=1S/C6H6N4O4/c1-3-4(9(11)12)2-5(10(13)14)6(7)8-3/h2H,1H3,(H2,7,8)
• InChIKey: KWYALJWSYDOZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,5-dinitropyridin-2-amine
• IUPAC Traditional name: 6-methyl-3,5-dinitropyridin-2-amine
• Synonyms: 6-Methyl-3,5-dinitropyridin-2-amine; 2-Amino-3,5-dinitro-6-methylpyridine 97%

Database IDs

• CAS Number: 25864-34-0
• MDL Number: MFCD00091867
• PubChem SID: 162078185
• PubChem CID: 285303

CALCULATED PROPERTIES

• Acid pKa: 15.032383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1824424
• LogD (pH = 7.4): 1.1824435
• Log P: 1.1824435
• Molar Refractivity: 48.1559 cm^3
• Polarizability: 16.35431 Å^3
• Polar Surface Area: 130.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant