ethyl (2H4)cyclopropane-1-carboxylate

• ChemBase ID: 168488
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC1
• InChI: InChI=1S/C6H10O2/c1-2-8-6(7)5-3-4-5/h5H,2-4H2,1H3
• InChIKey: LDDOSDVZPSGLFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (^2H₄)cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl (^2H₄)cyclopropane-1-carboxylate
• Synonyms: Cyclopropanecarboxylic Acid Ethyl Ester-d4; Ethyl Cyclopropanecarboxylate-d4; NSC 60696-d4; Ethyl Cyclopropylcarboxylate-d4

Database IDs

• CAS Number: 927810-77-3
• PubChem SID: 162262620
• PubChem CID: 71316556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0591525
• LogD (pH = 7.4): 1.0591525
• Log P: 1.0591525
• Molar Refractivity: 29.5606 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - E909052

Reagent used in the addition of labelled cyclopropane.

REFERENCES

• Cave, C., et al.: Eur. J. Med. Chem., 25, 75 (1990)
• Kiyama, R., et al.: Chem. Pharm. Bull., 43, 960 (1990)
• Humphries, P., et al.: Bioorg. Med. Chem. Lett., 16, 6120 (1990)