Name: Droloxifene citrate
SKU: 97752-20-0

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Basic Information

Molecular Structure:
CAS No.:	97752-20-0
Name:	Droloxifene citrate

Formula:	C₂₆H₂₉NO₂^.C₆H₈O₇
Molecular Weight:	579.64
Synonyms:	(E)-(2-(4-(1-(3-Hydroxyphenyl)-2-phenylbut-1-enyl)phenoxy)ethyl)dimethylammonium dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate;Droloxifene citrate [USAN];Phenol,3-[(1E)-1-[4-[2-(dimethylamino)ethoxy]- phenyl]-2-phenyl-1-butenyl]-,2-hydroxy-1,- 2,3-propanetricarboxylate (1:1) (salt);trans-1-(4-beta-Dimethylaminoethoxyphenyl)-1-(3-hydroxyphenyl)-2-phenylbut-1-ene citrate;(E)-alpha-(p-(2-(Dimethylamino)ethoxy)phenyl)-alpha-ethyl-3-stilbenol citrate (1:1) (salt);3-[(E)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenyl-but-1-enyl]phenol; 2-hydroxypropane-1,2,3-tricarboxylic acid;(E)-alpha-(para-(2-(Dimethylamino)ethoxy)phenyl)-alpha-ethyl-3-stilbenol citrate (IUPAC);(E)-1-(4-(2-Dimethylaminoethoxy)phenyl)-1-(3-hydroxyphenyl)-2-phenylbut-1-ene citrate;Phenol, 3-(1-(4-(2-(dimethylamino)ethoxy)phenyl)-2-phenyl-1-butenyl)-, (E)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) (salt);3-Hydroxytamoxifen citrate;
EINECS:	307-782-5
Boiling Point:	526.6 °C at 760 mmHg
Flash Point:	272.3 °C
Appearance:	COA
PSA:	164.83000
LogP:	4.45320

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Specification

The Droloxifene citrate is an organic compound with the formula C₂₆H₂₉NO₂^.C₆H₈O₇. The IUPAC name of this chemical is 3-[(E)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenylbut-1-enyl]phenol; 2-hydroxypropane-1,2,3-tricarboxylic acid. With the CAS registry number 97752-20-0, it is also named as E)-1-[4'-(2-Dimethylaminoethoxy)phenyl]-1-(3-hydroxyphenyl)-2-phenylbut-1-ene Citrate. The product's classification codes are Antineoplastic; Tumor data.

Physical properties about Droloxifene citrate 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)Flash Point: 272.3 °C; (14)Enthalpy of Vaporization: 83.11 kJ/mol; (15)Boiling Point: 526.6 °C at 760 mmHg; (16)Vapour Pressure: 1.05E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O.O(c1ccc(cc1)/C(c2cccc(O)c2)=C(\c3ccccc3)CC)CCN(C)C
(2)InChI: InChI=1/C26H29NO2.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,28H,4,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;
(3)InChIKey: GTJXPMSTODOYNP-BTKVJIOYBW
(4)Std. InChI: InChI=1S/C26H29NO2.C6H8O7/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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-16,19,28H,4,17-18H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;
(5)Std. InChIKey: GTJXPMSTODOYNP-BTKVJIOYSA-N