ethyl 4,6-dichloropyridine-2-carboxylate

• ChemBase ID: 287761
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: O=C(OCC)c1nc(Cl)cc(Cl)c1
• Canonical SMILES: CCOC(=O)c1cc(Cl)cc(n1)Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)6-3-5(9)4-7(10)11-6/h3-4H,2H2,1H3
• InChIKey: BKDVLXYPBAYFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloropyridine-2-carboxylate
• Synonyms: Ethyl 4,6-dichloropicolinate

Database IDs

• CAS Number: 873450-61-4
• MDL Number: MFCD14706482
• PubChem SID: 180673292
• PubChem CID: 52982911

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7299752
• LogD (pH = 7.4): 2.7299752
• Log P: 2.7299752
• Molar Refractivity: 50.9739 cm^3
• Polarizability: 19.645082 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%