ethyl 5-bromo-2,2-dimethyl-4-oxopentanoate ethyl 5-chloro-2,2-dimethyl-4-oxopentanoate

• ChemBase ID: 168437
• Molecular Formular: C18H30BrClO6
• Molecular Mass: 457.7842
• Monoisotopic Mass: 456.09142836
• SMILES: C(OC(=O)C(CC(=O)CBr)(C)C)C.C(OC(=O)C(CC(=O)CCl)(C)C)C
• Canonical SMILES: CCOC(=O)C(CC(=O)CCl)(C)C.CCOC(=O)C(CC(=O)CBr)(C)C
• InChI: InChI=1S/C9H15BrO3.C9H15ClO3/c2*1-4-13-8(12)9(2,3)5-7(11)6-10/h2*4-6H2,1-3H3
• InChIKey: DQSAGCFOVINDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2,2-dimethyl-4-oxopentanoate ethyl 5-chloro-2,2-dimethyl-4-oxopentanoate
• IUPAC Traditional name: ethyl 5-bromo-2,2-dimethyl-4-oxopentanoate ethyl 5-chloro-2,2-dimethyl-4-oxopentanoate
• Synonyms: 5-Bromo-2,2-dimethyl-4-oxopentanoic Acid Ethyl Ester; 5-Chloro-2,2-dimethyl-4-oxopentanoic Acid Ethyl Ester; (Mixture of Bromo/Chloro); Ethyl 5-Bromo-2,2-dimethyl-4-oxopentanoate Ethyl 5-Chloro-2,2-dimethyl-4-oxopentanoate(Bromo/Chloro Mixture)

Database IDs

• CAS Number: 154325-75-4+136558-12-8
• PubChem SID: 162262569
• PubChem CID: 71316545

CALCULATED PROPERTIES

• Acid pKa: 17.26154
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2556841
• LogD (pH = 7.4): 2.2556841
• Log P: 2.2556841
• Molar Refractivity: 53.418 cm^3
• Polarizability: 21.005526 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Clear Colourless Oil
• Boiling Point: 85-90°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E900375

Indolylalkanoate intermediate as leukotriene biosynthesis inhibitors.

REFERENCES

• Schmidt, S.J., et al.: J. Labelled Compounds Radiopharmaceut., 29, 891 (1991)