tert-butyl 4-[(1R)-3-chloro-1-phenylpropoxy]-3-methylphenyl carbonate

• ChemBase ID: 164553
• Molecular Formular: C21H25ClO4
• Molecular Mass: 376.8738
• Monoisotopic Mass: 376.14413696
• SMILES: c1ccccc1[C@@H](CCCl)Oc1ccc(cc1C)OC(=O)OC(C)(C)C
• Canonical SMILES: ClCC[C@H](c1ccccc1)Oc1ccc(cc1C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25ClO4/c1-15-14-17(24-20(23)26-21(2,3)4)10-11-18(15)25-19(12-13-22)16-8-6-5-7-9-16/h5-11,14,19H,12-13H2,1-4H3/t19-/m1/s1
• InChIKey: JXQIUZIOVBMPFD-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(1R)-3-chloro-1-phenylpropoxy]-3-methylphenyl carbonate
• IUPAC Traditional name: tert-butyl 4-[(1R)-3-chloro-1-phenylpropoxy]-3-methylphenyl carbonate
• Synonyms: Carbonic Acid 4-[(1R)-3-Chloro-1-phenylpropoxy]-3-methylphenyl 1,1-Dimethylethyl Ester; (R)-3-Chloro-1-phenyl-1-[2-methyl-4-[(tert-butoxycarbonyl)oxy]phenoxy]propane

Database IDs

• CAS Number: 457634-25-2
• PubChem SID: 162258688
• PubChem CID: 29976195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1181974
• LogD (pH = 7.4): 6.1181974
• Log P: 6.1181974
• Molar Refractivity: 102.6155 cm^3
• Polarizability: 40.34324 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Colorless Oil

DETAILS

Toronto Research Chemicals - C379545

A chiral intermediate of Desmethyl atomoxetine.

REFERENCES

• Sauer, J., et al.: Drug Metab. Dispos., 31, 98 (2003)