ethyl 2-chloro-3-nitropyridine-4-carboxylate

• ChemBase ID: 277264
• Molecular Formular: C8H7ClN2O4
• Molecular Mass: 230.60518
• Monoisotopic Mass: 230.00943439
• SMILES: c1([N+](=O)[O-])c(C(=O)OCC)ccnc1Cl
• Canonical SMILES: [O-][N+](=O)c1c(ccnc1Cl)C(=O)OCC
• InChI: InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-4-10-7(9)6(5)11(13)14/h3-4H,2H2,1H3
• InChIKey: MAGLVFFQIFGJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-nitropyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-3-nitropyridine-4-carboxylate
• Synonyms: ethyl 2-chloro-3-nitropyridine-4-carboxylate

Database IDs

• MDL Number: MFCD17214981
• PubChem SID: 164333174
• PubChem CID: 54594584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8800644
• LogD (pH = 7.4): 1.8800644
• Log P: 1.8800644
• Molar Refractivity: 53.8658 cm^3
• Polarizability: 19.762352 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.503

Product Information

• Purity: 95%