4-chloro-3-nitropyridin-2-amine

• ChemBase ID: 64775
• Molecular Formular: C5H4ClN3O2
• Molecular Mass: 173.55716
• Monoisotopic Mass: 172.99920406
• SMILES: c1cnc(c(c1Cl)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(Cl)ccnc1N
• InChI: InChI=1S/C5H4ClN3O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H,(H2,7,8)
• InChIKey: DIRINUVNYFAWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitropyridin-2-amine
• IUPAC Traditional name: 4-chloro-3-nitropyridin-2-amine
• Synonyms: 2-Amino-4-chloro-3-nitropyridine; 4-Chloro-3-nitropyridin-2-amine; 4-Chloro-3-nitropyridin-2-amine

Database IDs

• CAS Number: 6980-08-1
• MDL Number: MFCD04116097
• PubChem SID: 162030514
• PubChem CID: 4071694

CALCULATED PROPERTIES

• Acid pKa: 15.638288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7150714
• LogD (pH = 7.4): 1.7151331
• Log P: 1.7151338
• Molar Refractivity: 40.0403 cm^3
• Polarizability: 14.536373 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 174-176°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

REFERENCES

• Bavetsias, V., et al.: Bioorg. Med. Chem. Lett., 17, 6567 (2007)
• Niculescu-Duvaz, D., et al.: J. Med. Chem., 52, 2255 (2007)