2,6-diethyl 4-chloropyridine-2,6-dicarboxylate

• ChemBase ID: 41812
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: n1c(C(=O)OCC)cc(cc1C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(n1)C(=O)OCC
• InChI: InChI=1S/C11H12ClNO4/c1-3-16-10(14)8-5-7(12)6-9(13-8)11(15)17-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: XQVRVZXJZVVBLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl 4-chloropyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-diethyl 4-chloropyridine-2,6-dicarboxylate
• Synonyms: Diethyl 4-chloropyridine-2,6-dicarboxylate; Diethyl 4-chloro-2,6-pyridinedicarboxylate

Database IDs

• CAS Number: 53389-01-8
• MDL Number: MFCD00215521
• PubChem SID: 162046575
• PubChem CID: 296447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4518871
• LogD (pH = 7.4): 2.4518886
• Log P: 2.4518886
• Molar Refractivity: 61.5097 cm^3
• Polarizability: 23.973354 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94°C; 91 - 93 °C; 91-93°C

Safety Information

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

Product Information

• Purity: >95%; 95+%; 98%