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Ethanamine,2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl- (89778-26-7)

Identification
Name:Ethanamine,2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-
Synonyms:Ethanamine,2-[4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-;Ethanamine,2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl- (9CI);Acapodene;Farestone;GTx 006;Toremifene;Z-Toremifene;
CAS:89778-26-7
Molecular Formula: C26H28ClNO
Molecular Weight: 405.96
InChI: InChI=1/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-;
Molecular Structure: (C26H28ClNO) Ethanamine,2-[4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-;Ethanamine,2-[4-[(1Z)-...
Properties
Density:1.104 g/cm3
Specification:

The Toremifene, with the cas registry number 122454-23-3, has the systematic name of 2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine. The molecular formula of the chemical is C26H28ClNO. It is a kind of white-to-off-white solid, and belongs to the following product categories: Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals.

The characteristics of this chemical are as followings: (1)ACD/LogP: 7.82; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.97; (4)ACD/LogD (pH 7.4): 6.51; (5)ACD/BCF (pH 5.5): 739.98; (6)ACD/BCF (pH 7.4): 25589.29; (7)ACD/KOC (pH 5.5): 614.04; (8)ACD/KOC (pH 7.4): 21234.18; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 12.47 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 123.74 cm3; (15)Molar Volume: 367.6 cm3; (16)Polarizability: 49.05×10-24cm3; (17)Surface Tension: 42.1 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 277.4 °C; (20)Enthalpy of Vaporization: 81.15 kJ/mol; (21)Boiling Point: 535.1 °C at 760 mmHg; (22)Vapour Pressure: 1.58E-11 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClCCC(/c1ccccc1)=C(/c2ccc(OCCN(C)C)cc2)c3ccccc3
(2)InChI: InChI=1/C26H28ClNO/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/h3-16H,17-20H2,1-2H3/b26-25-
(3)InChIKey: XFCLJVABOIYOMF-QPLCGJKRBL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral 1700mg/kg (1700mg/kg) GASTROINTESTINAL: OTHER CHANGES Progress in Cancer Research and Therapy. Vol. 35, Pg. 374, 1988.

Usage:An antiestrogen and antineoplastic. Nonsteroidal antiestrogen structurally similar to tamoxifen
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