3-chloro-N-ethyl-5-nitropyridin-2-amine

• ChemBase ID: 43466
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: [N+](=O)(c1cc(c(nc1)NCC)Cl)[O-]
• Canonical SMILES: CCNc1ncc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H8ClN3O2/c1-2-9-7-6(8)3-5(4-10-7)11(12)13/h3-4H,2H2,1H3,(H,9,10)
• InChIKey: LYVVTTAVPXBFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-ethyl-5-nitropyridin-2-amine
• IUPAC Traditional name: 3-chloro-N-ethyl-5-nitropyridin-2-amine
• Synonyms: N-(3-Chloro-5-nitro-2-pyridinyl)-N-ethylamine

Database IDs

• MDL Number: MFCD12025905
• PubChem SID: 162048229
• PubChem CID: 45588248

CALCULATED PROPERTIES

• Acid pKa: 17.5193
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.72364
• LogD (pH = 7.4): 1.7236458
• Log P: 1.7236459
• Molar Refractivity: 51.2865 cm^3
• Polarizability: 18.140833 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%