ethyl 3,6-dichloropyridine-2-carboxylate

• ChemBase ID: 88348
• Molecular Formular: C8H7Cl2NO2
• Molecular Mass: 220.05268
• Monoisotopic Mass: 218.98538383
• SMILES: n1c(ccc(c1C(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)c1nc(Cl)ccc1Cl
• InChI: InChI=1S/C8H7Cl2NO2/c1-2-13-8(12)7-5(9)3-4-6(10)11-7/h3-4H,2H2,1H3
• InChIKey: YWFCLGHVIXWPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dichloropyridine-2-carboxylate
• IUPAC Traditional name: ethyl 3,6-dichloropyridine-2-carboxylate
• Synonyms: 3,6-Dichloro-2-(ethoxycarbonyl)pyridine; Ethyl 3,6-dichloropyridine-2-carboxylate

Database IDs

• PubChem SID: 162104613
• PubChem CID: 45278327

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: 19.665495 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon