4,5-dichloro-3-nitropyridin-2-amine

• ChemBase ID: 795913
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: n1c(c(c(c(c1)Cl)Cl)[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)c1c(N)ncc(c1Cl)Cl
• InChI: InChI=1S/C5H3Cl2N3O2/c6-2-1-9-5(8)4(3(2)7)10(11)12/h1H,(H2,8,9)
• InChIKey: KYVDKOZOAOAFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-3-nitropyridin-2-amine
• IUPAC Traditional name: 4,5-dichloro-3-nitropyridin-2-amine
• Synonyms: 4,5-dichloro-3-nitro-2-aminopyridine

Database IDs

• CAS Number: 203794-33-6

CALCULATED PROPERTIES

• Acid pKa: 15.658492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3191774
• LogD (pH = 7.4): 2.3191786
• Log P: 2.3191786
• Molar Refractivity: 44.8451 cm^3
• Polarizability: 16.558626 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%