(2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)bis(2H3)methylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid

• ChemBase ID: 178749
• Molecular Formular: C32H36ClNO8
• Molecular Mass: 598.08314
• Monoisotopic Mass: 597.2129448
• SMILES: c1cc(ccc1OCCN(C)C)/C(=C(/CCCl)\c1ccccc1)/c1ccccc1.C(C(CC(=O)O)(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1
• InChI: InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-
• InChIKey: IWEQQRMGNVVKQW-OQKDUQJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)bis(^2H₃)methylamine; 2-hydroxypropane-1,2,3-tricarboxylic acid
• IUPAC Traditional name: (2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)bis(^2H₃)methylamine; citro
• Synonyms: 2-[4-[(1Z)-4-Chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-(dimethyl-d6)ethanamine 2-Hydroxy-1,2,3-propanetricarboxylate; FC 1157a-d6; Fareston-d6; NK 622-d6; NSC 613680-d6; Toremifene-d6 Citrate

Database IDs

• PubChem SID: 164234659
• PubChem CID: 71752631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2030618
• LogD (pH = 7.4): 4.8896103
• Log P: 6.269135
• Molar Refractivity: 133.4105 cm^3
• Polarizability: 48.227203 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - T547502

Labelled Toremifene. An antiestrogen and antineoplastic. Nonsteroidal antiestrogen structurally similar to Tamoxifen.

REFERENCES

• Kallio, S., et al.: Cancer Chemother. Pharmacol., 17, 103 (1986)
• Valavaara, R., et al.: Eur. J. Cancer Clin. Oncol., 24, 785 (1986)