1-[(1S)-3-chloro-1-phenylpropoxy]-2-methylbenzene

• ChemBase ID: 164558
• Molecular Formular: C16H17ClO
• Molecular Mass: 260.75858
• Monoisotopic Mass: 260.09679284
• SMILES: c1cccc(c1)[C@H](CCCl)Oc1ccccc1C
• Canonical SMILES: ClCC[C@@H](c1ccccc1)Oc1ccccc1C
• InChI: InChI=1S/C16H17ClO/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1
• InChIKey: SQDWIPMYVBCJJX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-3-chloro-1-phenylpropoxy]-2-methylbenzene
• IUPAC Traditional name: 1-[(1S)-3-chloro-1-phenylpropoxy]-2-methylbenzene
• Synonyms: 1-[(1S)-3-Chloro-1-phenylpropoxy]-2-methylbenzene; (S)-3-Chloro-1-phenyl-1-[2-methyl-phenoxyl]propane

Database IDs

• CAS Number: 114446-50-3
• PubChem SID: 162258693
• PubChem CID: 11402734

CALCULATED PROPERTIES

• Log P: 4.8376856
• Molar Refractivity: 76.0539 cm^3
• Polarizability: 29.708866 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8376856
• LogD (pH = 7.4): 4.8376856

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane; Methanol
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - C379563

A chiral intermediate of Desmethyl atomoxetine.

REFERENCES

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