(2-{4-[(1Z)-diphenyl(2H5)but-1-en-1-yl]phenoxy}ethyl)dimethylamine

• ChemBase ID: 178049
• Molecular Formular: C26H29NO
• Molecular Mass: 371.51456
• Monoisotopic Mass: 371.22491455
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCN(C)C
• Canonical SMILES: CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
• InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]phenoxy}ethyl)dimethylamine
• IUPAC Traditional name: (2-{4-[(1Z)-diphenyl(^2H₅)but-1-en-1-yl]phenoxy}ethyl)dimethylamine
• Synonyms: (E/Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine-d5; (E/Z)-Mammaton-d5; (E/Z)-Novaldex-d5; (E/Z)-Tamoxifen-d5; (Z)-1-[4-[2-(Dimethylamino)ethoxy]phenyl]-1,2-diphenyl-1-butene-3,3,4,4,4-d5; (Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine-d5; ICI 47699-d5; Mammaton-d5; Novaldex-d5; Tamoxifen-d5; Z-Tamoxifen-d5; trans-Tamoxifen-d5; Tamoxifen-d5

Database IDs

• PubChem SID: 164233959
• PubChem CID: 3036736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2851102
• LogD (pH = 7.4): 4.971639
• Log P: 6.351222
• Molar Refractivity: 128.4308 cm^3
• Polarizability: 46.495663 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid; Pale Yellow Solid
• Melting Point: 52-56°C; 95-97°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere; Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T006007

Mixture of labelled Tamoxifen and its (E)-isomer.

Toronto Research Chemicals - T006077

Labelled Tamoxifen (T006000). A nonsteroidal estrogen antagonist of interest in the treatment of some forms of breast cancer. Tamoxifen is a protein kinase C inhibitor, and induces apoptosis in human malignant glioma cell lines.

REFERENCES

• Sutherland, R., et al.: Nature, 267, 434 (1977)
• Lerner, L., et al.: Cancer Res., 50, 4177 (1977)
• Love, R., et al.: J. Clin. Oncol., 20 2559 (1977)