CAS No.89778-26-7,Toremifene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	89778-26-7
Name:	Toremifene
Article Data:	3

Formula:	C₂₆H₂₈ClNO
Molecular Weight:	405.967
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;
Density:	1.104 g/cm³
Melting Point:	108-110°C
Boiling Point:	535.1 °C at 760 mmHg
Flash Point:	277.4 °C
Appearance:	White-to-Off-White Solid
Hazard Symbols:	Xi
Risk Codes:	R37; R43
PSA:	12.47000
LogP:	6.21500

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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.