2,6-dichloro-3-nitropyridin-4-amine

• ChemBase ID: 68009
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: c1(c(c(cc(n1)Cl)N)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1cc(N)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H3Cl2N3O2/c6-3-1-2(8)4(10(11)12)5(7)9-3/h1H,(H2,8,9)
• InChIKey: KJVKGYRFRFXCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-nitropyridin-4-amine
• IUPAC Traditional name: 2,6-dichloro-3-nitropyridin-4-amine
• Synonyms: 4-Amino-2,6-dichloro-3-nitropyridine; 2,6-Dichloro-3-nitropyridin-4-amine; 2,6-Dichloro-3-nitro-4-pyridinamine; NSC 136572

Database IDs

• CAS Number: 2897-43-0
• MDL Number: MFCD03265754
• PubChem SID: 162033741
• PubChem CID: 282740

CALCULATED PROPERTIES

• Acid pKa: 19.051737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1650753
• LogD (pH = 7.4): 2.1650753
• Log P: 2.1650753
• Molar Refractivity: 46.6542 cm^3
• Polarizability: 16.637518 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Beige Solid
• Melting Point: 137-140°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

REFERENCES

• Palmer, A., et al.: Bioorg. Med. Chem., 16, 1511 (2008)