ethyl 4-amino-6-chloro-5-nitropyridine-3-carboxylate

• ChemBase ID: 50710
• Molecular Formular: C8H8ClN3O4
• Molecular Mass: 245.61982
• Monoisotopic Mass: 245.02033343
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OCC)cnc1Cl)N
• Canonical SMILES: [O-][N+](=O)c1c(N)c(cnc1Cl)C(=O)OCC
• InChI: InChI=1S/C8H8ClN3O4/c1-2-16-8(13)4-3-11-7(9)6(5(4)10)12(14)15/h3H,2H2,1H3,(H2,10,11)
• InChIKey: NTNJJLYBWLJZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-6-chloro-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-6-chloro-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 4-amino-6-chloro-5-nitronicotinate

Database IDs

• MDL Number: MFCD14581634
• PubChem SID: 162055473
• PubChem CID: 45588416

CALCULATED PROPERTIES

• Acid pKa: 16.60563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3511364
• LogD (pH = 7.4): 2.3511384
• Log P: 2.3511384
• Molar Refractivity: 58.5662 cm^3
• Polarizability: 20.937777 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 125 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%