methyl 3-(2H5)cyclopropyl-3-oxopropanoate

• ChemBase ID: 165274
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C1(C(=O)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC(=O)C1CC1
• InChI: InChI=1S/C7H10O3/c1-10-7(9)4-6(8)5-2-3-5/h5H,2-4H2,1H3
• InChIKey: RIJWDPRXCXJDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(^2H₅)cyclopropyl-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(^2H₅)cyclopropyl-3-oxopropanoate
• Synonyms: Methyl 3-Cyclopropyl-3-oxopropionate-d5; Methyl 2-(Cyclopropylcarbonyl)acetate-d5; β-Oxo-cyclopropanepropanoic-d5 Acid Methyl Ester; 3-Cyclopropyl-3-oxopropanoic-d5 Acid Methyl Ester

Database IDs

• PubChem SID: 162259407
• PubChem CID: 71315101

CALCULATED PROPERTIES

• Acid pKa: 10.040366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1575193
• LogD (pH = 7.4): 1.1565396
• Log P: 0.9241985
• Molar Refractivity: 34.7072 cm^3
• Polarizability: 13.792176 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichlormethane; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - C988777

Reagent used in the synthesis of Pitavastatin.

REFERENCES

• Mukaiyama, H., et al.: Chem. Pharm. Bull., 55, 881 (2007)
• Paruch, K., et al.: Bioorg. Med. Chem. Lett., 17, 6220 (2007)