3,5-diethyl 2-chloropyridine-3,5-dicarboxylate

• ChemBase ID: 813868
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: n1c(c(cc(c1)C(=O)OCC)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)C(=O)OCC)Cl
• InChI: InChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-8(9(12)13-6-7)11(15)17-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: WIIFLBXXWDMXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 2-chloropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 2-chloropyridine-3,5-dicarboxylate
• Synonyms: diethyl 2-chloropyridine-3,5-dicarboxylate

Database IDs

• CAS Number: 1196153-13-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.300365
• LogD (pH = 7.4): 2.300365
• Log P: 2.300365
• Molar Refractivity: 63.315 cm^3
• Polarizability: 24.037443 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%