CAS No.82413-20-5,Droloxifene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	82413-20-5
Name:	Droloxifene
Article Data:	8

Formula:	C₂₆H₂₉NO₂
Molecular Weight:	387.522
Synonyms:	Phenol,3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]- (9CI);Phenol,3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-1-butenyl]-, (E)-;3-Hydroxytamoxifen;Droloxifene;E-Droloxifene;K 060;K 060E;K 21.060E;
EINECS:	428-010-4
Density:	1.092 g/cm³
Melting Point:	127-129 °C
Boiling Point:	526.6 °C at 760 mmHg
Flash Point:	272.3 °C
Appearance:	off-White to Pale-Beige Solid
PSA:	164.83000
LogP:	4.45320

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Specification

The Droloxifene, with the CAS registry number 82413-20-5, is also known as 3-Hydroxytamoxifen. It belongs to the product categories of Drug Analogues; Intermediates & Fine Chemicals and Pharmaceuticals. This chemical's molecular formula is C₂₆H₂₉NO₂ and molecular weight is 387.52. What's more, its IUPAC name is 3-[(E)-1-[4-(2-Dimethylaminoethyloxy)phenyl]-2-phenylbut-1-enyl]phenol and systematic name is called 3-[(1Z)-1-{4-[2-(Dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol. Classification codes of Droloxifene are Antineoplastic; Antineoplastic Agents; Antioxidants; Drug / Therapeutic Agent; Estrogen Receptor Modulators; Estrogen Antagonists; Hormone Antagonists; Hormones, Hormone Substitutes and Hormone Antagonists; Protective Agents and Tumor Data. It is off-White to Pale-Beige Solid.

Physical properties about Droloxifene are: (1) ACD/LogP: 7.30; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 4.46; (4) ACD/LogD (pH 7.4): 6; (5) ACD/BCF (pH 5.5): 300.38; (6) ACD/BCF (pH 7.4): 10430.1; (7) ACD/KOC (pH 5.5): 322.76; (8) ACD/KOC (pH 7.4): 11207.37; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 9; (12) Polar Surface Area: 21.7 Å²; (13) Index of Refraction: 1.596; (14) Molar Refractivity: 120.77 cm³; (15) Molar Volume: 354.6 cm³; (16) Surface Tension: 43.9 dyne/cm; (17) Density: 1.092 g/cm³; (18) Flash Point: 272.3 °C; (19) Enthalpy of Vaporization: 83.11 kJ/mol; (20) Boiling Point: 526.6 °C at 760 mmHg; (21) Vapour Pressure: 1.05E-11 mmHg at 25 °C; (22) Melting Point: 127-129 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1ccc(cc1)\C(c2cccc(O)c2)=C(\c3ccccc3)CC)CCN(C)C
(2) InChI: InChI=1/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25-
(3) InChIKey: ZQZFYGIXNQKOAV-QPLCGJKRBE

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intraperitoneal	> 1500mg/kg (1500mg/kg)	Drugs of the Future. Vol. 9, Pg. 186, 1984.
mouse	LD50	oral	> 3gm/kg (3000mg/kg)	Drugs of the Future. Vol. 9, Pg. 186, 1984.
rat	LD50	intraperitoneal	> 2250mg/kg (2250mg/kg)	Drugs of the Future. Vol. 9, Pg. 186, 1984.
rat	LD50	oral	> 4500mg/kg (4500mg/kg)	Drugs of the Future. Vol. 9, Pg. 186, 1984.