3-(2-methyl-1,3-dioxolan-2-yl)(1,1,2,2-2H4)propan-1-ol

• ChemBase ID: 173580
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C1COC(O1)(CCCO)C
• Canonical SMILES: OCCCC1(C)OCCO1
• InChI: InChI=1S/C7H14O3/c1-7(3-2-4-8)9-5-6-10-7/h8H,2-6H2,1H3
• InChIKey: NEPTYGVWDNDVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-dioxolan-2-yl)(1,1,2,2-^2H₄)propan-1-ol
• IUPAC Traditional name: 3-(2-methyl-1,3-dioxolan-2-yl)(1,1,2,2-^2H₄)propan-1-ol
• Synonyms: 4,4-(Ethylenedioxy)-1-pentanol; 2-Methyl-1,3-dioxolane-2-propanol-d4

Database IDs

• PubChem SID: 164229490
• PubChem CID: 46782226

CALCULATED PROPERTIES

• Acid pKa: 15.965224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1385087
• LogD (pH = 7.4): 0.1385087
• Log P: 0.1385087
• Molar Refractivity: 37.7591 cm^3
• Polarizability: 14.936832 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - M303627

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

REFERENCES

• Cavallaro, R., et al.: J. Med. Chem., 42, 2527 (1999)
• Fellmann, P., et al.: Biochem., 39, 4994 (1999)