methyl 3-cyclopropyl-3-oxopropanoate

• ChemBase ID: 68724
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: C(=O)(CC(=O)C1CC1)OC
• 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-cyclopropyl-3-oxopropanoate
• IUPAC Traditional name: methyl 3-cyclopropyl-3-oxopropanoate
• Synonyms: 3-Cyclopropyl-3-oxo-propionic acid methyl ester; Methyl 3-Cyclopropyl-3-oxopropionate; Methyl 2-(Cyclopropylcarbonyl)acetate; β-Oxo-cyclopropanepropanoic Acid Methyl Ester; 3-Cyclopropyl-3-oxopropanoic Acid Methyl Ester; methyl 3-cyclopropyl-3-oxopropanoate

Database IDs

• CAS Number: 32249-35-7
• MDL Number: MFCD00274090
• PubChem SID: 162034454
• PubChem CID: 10130016

CALCULATED PROPERTIES

• Acid pKa: 10.038903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.924186
• LogD (pH = 7.4): 0.92320335
• 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
• Apperance: Clear Colorless Oil
• Hydrophobicity(logP): 0.388

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - C988775

A 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)