2,6-dimethyl 4-chloropyridine-2,6-dicarboxylate

• ChemBase ID: 289291
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: O=C(c1nc(C(=O)OC)cc(Cl)c1)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc(n1)C(=O)OC
• InChI: InChI=1S/C9H8ClNO4/c1-14-8(12)6-3-5(10)4-7(11-6)9(13)15-2/h3-4H,1-2H3
• InChIKey: NFXKYKHKNUFOKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl 4-chloropyridine-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl 4-chloropyridine-2,6-dicarboxylate
• Synonyms: Dimethyl 4-chloropyridine-2,6-dicarboxylate

Database IDs

• CAS Number: 5371-70-0
• PubChem SID: 180674822
• PubChem CID: 237845

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7382711
• LogD (pH = 7.4): 1.7382727
• Log P: 1.7382727
• Molar Refractivity: 52.0125 cm^3
• Polarizability: 20.339445 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%