5,6-dichloro-3-nitropyridin-2-amine

• ChemBase ID: 247931
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: c1([N+](=O)[O-])c(nc(c(c1)Cl)Cl)N
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(nc1N)Cl
• InChI: InChI=1S/C5H3Cl2N3O2/c6-2-1-3(10(11)12)5(8)9-4(2)7/h1H,(H2,8,9)
• InChIKey: DYSLEQUCBXITJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-3-nitropyridin-2-amine
• IUPAC Traditional name: 5,6-dichloro-3-nitropyridin-2-amine
• Synonyms: 5,6-dichloro-3-nitropyridin-2-amine

Database IDs

• MDL Number: MFCD22987594
• PubChem SID: 164303841
• PubChem CID: 15392047

CALCULATED PROPERTIES

• Acid pKa: 16.046713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5393558
• LogD (pH = 7.4): 2.5393558
• Log P: 2.5393558
• Molar Refractivity: 46.9106 cm^3
• Polarizability: 16.585201 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.229

Product Information

• Purity: 95%