(2-{4-[(1E)-1,2-diphenyl(3-14C)but-1-en-1-yl]phenoxy}ethyl)dimethylamine

• ChemBase ID: 178050
• Molecular Formular: C26H29NO
• Molecular Mass: 373.50710199
• Monoisotopic Mass: 373.22815654
• SMILES: c1c(ccc(c1)/C(=C(\c1ccccc1)/[14CH2]C)/c1ccccc1)OCCN(C)C
• Canonical SMILES: C[14CH2]/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-/i4+2
• InChIKey: NKANXQFJJICGDU-QWQZOIFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1E)-1,2-diphenyl(3-^1^4C)but-1-en-1-yl]phenoxy}ethyl)dimethylamine
• IUPAC Traditional name: (2-{4-[(1E)-1,2-diphenyl(3-^1^4C)but-1-en-1-yl]phenoxy}ethyl)dimethylamine
• Synonyms: (Z)-2-[4-(1,2-Diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine-14C; ICI 47699-14C; Mammaton-14C; Novaldex-14C; Tamoxifen-14C; Z-Tamoxifen-14C; trans-Tamoxifen-14C; Tamoxifen-14C

Database IDs

• PubChem SID: 164233960
• PubChem CID: 45040456

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: 46.4946 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solution in Ethanol

DETAILS

Toronto Research Chemicals - T006050

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)