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

• ChemBase ID: 167095
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: c1(cc(nc(c1)Cl)Cl)N[N+](=O)[O-]
• Canonical SMILES: Clc1cc(cc(n1)Cl)N[N+](=O)[O-]
• InChI: InChI=1S/C5H3Cl2N3O2/c6-4-1-3(9-10(11)12)2-5(7)8-4/h1-2H,(H,8,9)
• InChIKey: QFHVOEQUMGNHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-nitropyridin-4-amine
• IUPAC Traditional name: 2,6-dichloro-N-nitropyridin-4-amine
• Synonyms: 2,6-Dichloro-N-nitro-4-pyridinamine; 2,6-Dichloro-4-nitroaminopyridine; 2,6-Dichloro-4-nitraminopyridine

Database IDs

• CAS Number: 2587-03-3
• PubChem SID: 162261228
• PubChem CID: 421617

CALCULATED PROPERTIES

• Acid pKa: 8.271796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7652935
• LogD (pH = 7.4): 1.7178036
• Log P: 1.7659436
• Molar Refractivity: 46.258 cm^3
• Polarizability: 16.55042 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: Refrigerator