ethyl 4-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxobutanoate

• ChemBase ID: 288222
• Molecular Formular: C11H10Cl2FNO3
• Molecular Mass: 294.1064032
• Monoisotopic Mass: 293.00217677
• SMILES: CCOC(=O)CC(=O)Cc1cc(F)c(Cl)nc1Cl
• Canonical SMILES: CCOC(=O)CC(=O)Cc1cc(F)c(nc1Cl)Cl
• InChI: InChI=1S/C11H10Cl2FNO3/c1-2-18-9(17)5-7(16)3-6-4-8(14)11(13)15-10(6)12/h4H,2-3,5H2,1H3
• InChIKey: SFFZLFMUCWZCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxobutanoate
• Synonyms: Ethyl 4-(2,6-dichloro-5-fluoropyridin-3-yl)-3-oxobutanoate

Database IDs

• CAS Number: 96568-04-6
• MDL Number: MFCD00799535
• PubChem SID: 180673753
• PubChem CID: 34174602

CALCULATED PROPERTIES

• Acid pKa: 9.962571
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1423416
• LogD (pH = 7.4): 3.14117
• Log P: 2.9090233
• Molar Refractivity: 66.5702 cm^3
• Polarizability: 25.154196 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%