ethyl 5,6-dichloropyridine-3-carboxylate

• ChemBase ID: 180028
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: C(=O)(c1cc(c(nc1)Cl)Cl)OCC
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)5-3-6(9)7(10)11-4-5/h3-4H,2H2,1H3
• InChIKey: WGQSPCCCBKQNEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,6-dichloropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5,6-dichloropyridine-3-carboxylate
• Synonyms: 5,6-Dichloronicotinic acid ethyl ester

Database IDs

• CAS Number: 401566-69-6
• PubChem SID: 164235938
• PubChem CID: 16762519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5441248
• LogD (pH = 7.4): 2.5441248
• Log P: 2.5441248
• Molar Refractivity: 51.3459 cm^3
• Polarizability: 19.677256 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%