methyl 3-(2-methyl-1,3-dioxolan-2-yl)(2,2-2H2)propanoate

• ChemBase ID: 173589
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C1COC(O1)(CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCC1(C)OCCO1
• InChI: InChI=1S/C8H14O4/c1-8(11-5-6-12-8)4-3-7(9)10-2/h3-6H2,1-2H3
• InChIKey: XUKFOSIFGGLZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methyl-1,3-dioxolan-2-yl)(2,2-^2H₂)propanoate
• IUPAC Traditional name: methyl 3-(2-methyl-1,3-dioxolan-2-yl)(2,2-^2H₂)propanoate
• Synonyms: Methyl 2-Methyl-1,3-dioxolane-2-propionate-d2; Methyl Levulinate Ethylene Ketal-d2; Methyl 3-(2-Methyl-1,3-dioxolan-2-yl)propanoate-d2; 2-Methyl-1,3-dioxolane-2-propanoic Acid Methyl Ester-d2

Database IDs

• PubChem SID: 164229499
• PubChem CID: 46782230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40083963
• LogD (pH = 7.4): 0.40083963
• Log P: 0.40083963
• Molar Refractivity: 42.2649 cm^3
• Polarizability: 16.966852 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Pale Brown Liquid

DETAILS

Toronto Research Chemicals - M303662

An intermediate in the preparation of labelled Cletoquine, Chloroquine and respective derivatives

REFERENCES

• Ohta, S., et al.: Chem. Pharm. Bull., 34, 4916 (1986)
• Davis, J., et al.: J. Biol. Chem., 262, 82 (1986)