2,5-dimethyl 3-chloropyridine-2,5-dicarboxylate

• ChemBase ID: 815901
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: n1c(c(cc(c1)C(=O)OC)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)C(=O)OC
• InChI: InChI=1S/C9H8ClNO4/c1-14-8(12)5-3-6(10)7(11-4-5)9(13)15-2/h3-4H,1-2H3
• InChIKey: SINDYKCLGNROTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl 3-chloropyridine-2,5-dicarboxylate
• IUPAC Traditional name: 2,5-dimethyl 3-chloropyridine-2,5-dicarboxylate
• Synonyms: DIMETHYL 3-CHLOROPYRIDINE-2,5-DICARBOXYLATE

Database IDs

• CAS Number: 106014-21-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5524223
• LogD (pH = 7.4): 1.5524223
• Log P: 1.5524223
• Molar Refractivity: 52.3845 cm^3
• Polarizability: 20.361738 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%