6-chloro-N-ethyl-3-nitropyridin-2-amine

• ChemBase ID: 290269
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: O=[N+](c1ccc(Cl)nc1NCC)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1NCC)Cl
• InChI: InChI=1S/C7H8ClN3O2/c1-2-9-7-5(11(12)13)3-4-6(8)10-7/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: TXERJEKFMCQUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-ethyl-3-nitropyridin-2-amine
• IUPAC Traditional name: 6-chloro-N-ethyl-3-nitropyridin-2-amine
• Synonyms: 6-Chloro-N-ethyl-3-nitropyridin-2-amine

Database IDs

• CAS Number: 33742-69-7
• PubChem SID: 180675800
• PubChem CID: 10726769

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.593823
• LogD (pH = 7.4): 2.593823
• Log P: 2.593823
• Molar Refractivity: 51.3436 cm^3
• Polarizability: 18.183386 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.183329

PROPERTIES

Product Information

• Purity: 95+%