2,3-dimethyl 6-chloropyridine-2,3-dicarboxylate

• ChemBase ID: 52729
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: c1(c(ccc(n1)Cl)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)ccc1C(=O)OC
• InChI: InChI=1S/C9H8ClNO4/c1-14-8(12)5-3-4-6(10)11-7(5)9(13)15-2/h3-4H,1-2H3
• InChIKey: KEKUTUAIDOVRDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl 6-chloropyridine-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl 6-chloropyridine-2,3-dicarboxylate
• Synonyms: Dimethyl 6-chloropyridine-2,3-dicarboxylate

Database IDs

• CAS Number: 32383-03-2
• MDL Number: MFCD04038569
• PubChem SID: 162057492
• PubChem CID: 1514300

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7725995
• LogD (pH = 7.4): 1.7725995
• Log P: 1.7725995
• Molar Refractivity: 53.4458 cm^3
• Polarizability: 20.393175 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%