(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine

• ChemBase ID: 166595
• Molecular Formular: C25H26ClNO
• Molecular Mass: 391.93304
• Monoisotopic Mass: 391.17029214
• SMILES: c1cc(ccc1OCCNC)/C(=C(/CCCl)\c1ccccc1)/c1ccccc1
• Canonical SMILES: ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCNC)/c1ccccc1
• InChI: InChI=1S/C25H26ClNO/c1-27-18-19-28-23-14-12-22(13-15-23)25(21-10-6-3-7-11-21)24(16-17-26)20-8-4-2-5-9-20/h2-15,27H,16-19H2,1H3/b25-24-
• InChIKey: WKJKBQYEFAFHCY-IZHYLOQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine
• IUPAC Traditional name: (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amine
• Synonyms: 2-[4-[(1Z)-4-Chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N-methylethanamine; (Z)-4-Chloro-1,2-diphenyl-1-[4-[2-(N-methylamino)ethoxy]phenyl]-1-butene; Fc 1200; N-Demethyltoremifene; N-Desmethyl Toremifene

Database IDs

• CAS Number: 110503-61-2
• PubChem SID: 162260728
• PubChem CID: 3035212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7124367
• LogD (pH = 7.4): 3.8036392
• Log P: 5.8860874
• Molar Refractivity: 128.1158 cm^3
• Polarizability: 46.38069 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Beige Solid
• Melting Point: 197-200°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - D294460

A metabolite of Toremifene (T547500).

REFERENCES

• Henderson, B., et al.: Cancer Res., 48, 246 (1988)
• Bolton, J., et al.: Drug Metab. Dispos., 19, 467 (1988)
• Fan, P., et al.: Chem. Res. Toxicol., 13, 45 (1988)