6-amino-5-nitropyridine-2-carbaldehyde

• ChemBase ID: 807642
• Molecular Formular: C6H5N3O3
• Molecular Mass: 167.1222
• Monoisotopic Mass: 167.03309104
• SMILES: c1c(c(nc(c1)C=O)N)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O3/c7-6-5(9(11)12)2-1-4(3-10)8-6/h1-3H,(H2,7,8)
• InChIKey: AXHFUNWBIYFKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitropyridine-2-carbaldehyde
• IUPAC Traditional name: 6-amino-5-nitropyridine-2-carbaldehyde
• Synonyms: 6-AMINO-5-NITROPICOLINALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.602193
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4981259
• LogD (pH = 7.4): 1.4981345
• Log P: 1.4981346
• Molar Refractivity: 41.4343 cm^3
• Polarizability: 14.49641 Å^3
• Polar Surface Area: 99.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%