4-[(1Z)-1-(4-{2-[bis(2H3)methylamino]ethoxy}phenyl)-4-chloro-1-phenylbut-1-en-2-yl]phenol

• ChemBase ID: 171328
• Molecular Formular: C26H28ClNO2
• Molecular Mass: 421.95902
• Monoisotopic Mass: 421.18085682
• SMILES: c1cc(ccc1OCCN(C)C)/C(=C(/CCCl)\c1ccc(cc1)O)/c1ccccc1
• Canonical SMILES: ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccc(cc1)O
• InChI: InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-6-4-3-5-7-21)25(16-17-27)20-8-12-23(29)13-9-20/h3-15,29H,16-19H2,1-2H3/b26-25-
• InChIKey: OOHZFZLDKFJSRJ-QPLCGJKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1Z)-1-(4-{2-[bis(^2H₃)methylamino]ethoxy}phenyl)-4-chloro-1-phenylbut-1-en-2-yl]phenol
• IUPAC Traditional name: 4-[(1Z)-1-(4-{2-[bis(^2H₃)methylamino]ethoxy}phenyl)-4-chloro-1-phenylbut-1-en-2-yl]phenol
• Synonyms: 4-[(4Z)-3-Chloro-1-[[4-[2-[(dimethyl-d6)amino]ethoxy]phenyl]phenylmethylene]propyl]phenol; 4-[(1Z)-3-chloro-1-[[4-[2-[(dimethyl-d6)amino]ethoxy]phenyl]phenylmethylene]propyl]phenol; EM 880; 4'-Hydroxy Toremifene-d6

Database IDs

• PubChem SID: 164227238
• PubChem CID: 71749352

CALCULATED PROPERTIES

• Acid pKa: 9.479177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9018703
• LogD (pH = 7.4): 4.5854144
• Log P: 5.62202
• Molar Refractivity: 135.3914 cm^3
• Polarizability: 48.79392 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 191-193°C

Safety Information

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

DETAILS

Toronto Research Chemicals - H954512

The labelled analogue of ’-Hydroxy Toremifene, a metabolite of Toremifene (T547500).

REFERENCES

• Jones, R.M. et al.: Biomed. Chrom., 16, 361 (2002)