ethyl 3-(2,6-dichloropyridin-3-yl)-3-oxopropanoate

• ChemBase ID: 806532
• Molecular Formular: C10H9Cl2NO3
• Molecular Mass: 262.08936
• Monoisotopic Mass: 260.99594851
• SMILES: C(=O)(CC(=O)c1c(nc(cc1)Cl)Cl)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C10H9Cl2NO3/c1-2-16-9(15)5-7(14)6-3-4-8(11)13-10(6)12/h3-4H,2,5H2,1H3
• InChIKey: WVBZLXLYMRZGOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2,6-dichloropyridin-3-yl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2,6-dichloropyridin-3-yl)-3-oxopropanoate
• Synonyms: ETHYL 3-(2,6-DICHLOROPYRIDIN-3-YL)-3-OXOPROPANOATE

Database IDs

• CAS Number: 174727-36-7

CALCULATED PROPERTIES

• Acid pKa: 9.149752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.356498
• LogD (pH = 7.4): 2.3489442
• Log P: 2.356595
• Molar Refractivity: 61.8979 cm^3
• Polarizability: 23.50302 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%