ethyl 6-chloro-4-(methylamino)-5-nitropyridine-3-carboxylate

• ChemBase ID: 53649
• Molecular Formular: C9H10ClN3O4
• Molecular Mass: 259.6464
• Monoisotopic Mass: 259.0359835
• SMILES: c1(c(c(C(=O)OCC)cnc1Cl)NC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(NC)c(cnc1Cl)C(=O)OCC
• InChI: InChI=1S/C9H10ClN3O4/c1-3-17-9(14)5-4-12-8(10)7(13(15)16)6(5)11-2/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: ZSKQGDAGYNBORF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-(methylamino)-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-(methylamino)-5-nitropyridine-3-carboxylate
• Synonyms: Ethyl 6-chloro-4-(methylamino)-5-nitropyridine-3-carboxylate

Database IDs

• MDL Number: MFCD17392924
• PubChem SID: 162058412
• PubChem CID: 51000236

CALCULATED PROPERTIES

• Acid pKa: 16.733828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0028408
• LogD (pH = 7.4): 2.0028424
• Log P: 2.0028424
• Molar Refractivity: 64.0596 cm^3
• Polarizability: 22.74443 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 75 °C; 74-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%