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

• ChemBase ID: 65443
• Molecular Formular: C9H9ClN2O5
• Molecular Mass: 260.63116
• Monoisotopic Mass: 260.01999908
• SMILES: c1([N+](=O)[O-])c(c(cnc1OC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(c(c1Cl)[N+](=O)[O-])OC
• InChI: InChI=1S/C9H9ClN2O5/c1-3-17-9(13)5-4-11-8(16-2)7(6(5)10)12(14)15/h4H,3H2,1-2H3
• InChIKey: OEGBHWXKKYNQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21333211
• PubChem SID: 162031182
• PubChem CID: 59225794

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0966735
• LogD (pH = 7.4): 2.0966735
• Log P: 2.0966735
• Molar Refractivity: 59.5812 cm^3
• Polarizability: 22.295404 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 86 °C; 85-86°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%