3,5-diethyl 4-chloropyridine-3,5-dicarboxylate

• ChemBase ID: 43141
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: c1(c(c(C(=O)OCC)cnc1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1Cl)C(=O)OCC
• InChI: InChI=1S/C11H12ClNO4/c1-3-16-10(14)7-5-13-6-8(9(7)12)11(15)17-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: VWCVCLRAPMHDSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl 4-chloropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3,5-diethyl 4-chloropyridine-3,5-dicarboxylate
• Synonyms: 3,5-Bis(ethoxycarbonyl)-4-chloropyridine; Diethyl 4-chloropyridine-3,5-dicarboxylate; Diethyl 4-chloro-3,5-pyridinedicarboxylate

Database IDs

• CAS Number: 244638-43-5
• MDL Number: MFCD12025855
• PubChem SID: 162047904
• PubChem CID: 18330002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0801737
• LogD (pH = 7.4): 2.0801878
• Log P: 2.0801878
• Molar Refractivity: 62.2537 cm^3
• Polarizability: 23.99632 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%