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

• ChemBase ID: 173038
• Molecular Formular: C21H25IO4
• Molecular Mass: 468.32527
• Monoisotopic Mass: 468.07975728
• SMILES: c1cccc(c1)[C@@H](CCI)Oc1ccc(cc1C)OC(=O)OC(C)(C)C
• Canonical SMILES: ICC[C@H](c1ccccc1)Oc1ccc(cc1C)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25IO4/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: RHARZRBRSPUSSZ-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(1R)-3-iodo-1-phenylpropoxy]-3-methylphenyl carbonate
• IUPAC Traditional name: tert-butyl 4-[(1R)-3-iodo-1-phenylpropoxy]-3-methylphenyl carbonate
• Synonyms: Carbonic Acid 1,1-Dimethylethyl 4-[(1R)-3-Iodo-1-phenylpropoxy]-3-methylphenyl Ester; (R)-3-Iodo-1-phenyl-1-[2-methyl-4-[(tert-butoxycarbonyl)-oxy]phenoxy]propane; (R)-(2-Methyl-4-tert-butylcarbonate)benzene 1-(1-Phenyl-3-iodopropyl) Ether

Database IDs

• CAS Number: 457634-26-3
• PubChem SID: 164228948
• PubChem CID: 69118199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7339706
• LogD (pH = 7.4): 6.7339706
• Log P: 6.7339706
• Molar Refractivity: 110.8477 cm^3
• Polarizability: 43.402664 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - M294360

It is used in the preparation of 3-aryloxy-3-phenyl-1-aminopropanes as monoamine uptake inhibitors for treatment of neurological disorders.