1-[(1R)-3-azido-1-phenylpropoxy]-2-(2H3)methyl(2H4)benzene

• ChemBase ID: 161076
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: c1cccc(c1)[C@@H](CCN=[N+]=[N-])Oc1ccccc1C
• Canonical SMILES: [N-]=[N+]=NCC[C@H](c1ccccc1)Oc1ccccc1C
• InChI: InChI=1S/C16H17N3O/c1-13-7-5-6-10-15(13)20-16(11-12-18-19-17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1
• InChIKey: SPJNLNFZPWFKNL-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-3-azido-1-phenylpropoxy]-2-(^2H₃)methyl(^2H₄)benzene
• IUPAC Traditional name: 1-[(1R)-3-azido-1-phenylpropoxy]-2-(^2H₃)methyl(^2H₄)benzene
• Synonyms: 1-[(1R)-3-Azido-1-phenylpropoxy]-2-methylbenzene-d7; (R)-3-Azido-1-phenyl-1-(2-methylphenoxy-d7)propane

Database IDs

• CAS Number: 1217603-70-7
• PubChem SID: 162255211
• PubChem CID: 46780543

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1893926
• LogD (pH = 7.4): 4.1893926
• Log P: 4.303438
• Molar Refractivity: 79.2954 cm^3
• Polarizability: 30.240677 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light-Yellow Solid

DETAILS

Toronto Research Chemicals - A923002

An intermediate of labelled Desmethyl atomoxetine.

REFERENCES

• Hwamg, et al.: Neurosci. Lett., 265, 151 (1999)