AG00400L

89778-27-8 | Toremifene citrate

AG00400L

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CAS Number	89778-27-8
Catalog Number	AG00400L(AGN-PC-0VPK7X)
Chemical Name	Toremifene citrate
IUPAC Name	2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
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-;
InChI Key	IWEQQRMGNVVKQW-OQKDUQJOSA-N
MDL Number	MFCD01729016
Molecular Formula	C32H36ClNO8
Molecular Weight	598.0831
SMILES	C(CC(O)=O)(CC(O)=O)(C(O)=O)O.C(=C(/CCCl)C1=CC=CC=C1)(C2=CC=C(OCCN(C)C)C=C2)/C3=CC=CC=C3
UNII	2498Y783QT
Synonyms	Citrate, Toremifene, Fareston, FC 1157a, FC-1157a, FC1157a, Toremifene, Toremifene Citrate, Toremifene Citrate (1:1), Toremifene, (E)-Isomer, TOREMIFENE CITRATE, 89778-27-8, Fareston, Toremifene (Citrate), FC 1157a, Toremifene citrate [USAN], NK 622, NSC 613680, CCRIS 6719, UNII-2498Y783QT, NSC613680, 2498Y783QT, CPD000469213, Toremifene Citrate (Fareston, Acapodene), DSSTox_CID_1367, (Z)-4-Chloro-1,2-diphenyl-1-(4-(2-(N,N-dimethylamino)ethoxy)phenyl)-1-butene citrate (1:1), 2-(p-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1), DSSTox_RID_76113, DSSTox_GSID_21367, 2-[4-[(Z)-4-chloro-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine; citric acid, 2-({4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenyl}oxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt), 2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine; 2-hydroxypropane-1,2,3-tricarboxylic acid, Ethanamine, 2-(4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1), CAS-89778-27-8, citro; toremifene, 2-[p-[(Z)-4-Chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethylethylamine citrate (1:1), Fareston;Acapodene, AC1Q5SNQ, AC1MHJ30, SCHEMBL4564, Toremifene-Citrate(Fareston), MLS001306432, MLS006011608, CHEBI:9636, CHEMBL1200675, DTXSID2021367, Toremifene citrate (JAN/USAN), IWEQQRMGNVVKQW-OQKDUQJOSA-N, HMS2052C03, HMS2230P09, HMS3264L11, Pharmakon1600-01505682, HY-B0005, Tox21_111877, Tox21_301740, BG0531, KM2865, MFCD01729016, NSC759190, s1776, AKOS015888270, AC-1985, CCG-101072, CS-1272, KS-5242, NC00322, NSC-613680, NSC-759190, 2-(para-((Z)-4-Chloro-1,2-diphenyl-1-butenyl)phenoxy)-N,N-dimethylethylamine citrate (1:1), NCGC00255310-01, AK139145, AN-14397, BC215662, LS-64922, S962, SAM001246774, SMR004703372, Toremifene citrate salt, >=98% (HPLC), AB2000287, TL8005784, ST24050182, SW197702-3, D00967, 778T267, A843307, I01-1039, SR-01000763502-3, 2-[p-[(Z)-4-chloro-1,N- dimethylethylamine citrate (1:1), (Z)-2-[4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine Citrate, (Z)-2-[4-(4-chloro-1,N- dimethylethanamine, 2-hydroxy-1,2,3-propanetricarboxylate (1:1), (Z)-4-Chloro-1-(4-dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene Citrate, (Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethan-1-amine 2-hydroxypropane-1,2,3-tricarboxylate, (Z)-2-(4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate, (Z)-2-(4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate, (Z)-4-Chloro-1-(4-dimethylaminoethoxyphenyl)-1,2-diphenyl-1-butene Citrate / (Z)-2-[4-(4-Chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethylethanamine Citrate, 2-[4-(4-chloro-1,2-diphenylbut-1-en-1-yl)phenoxy]-n,n-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate(1:1), 2-[4-[(Z)-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-N,N-dimethyl-ethanamine; 2-oxidanylpropane-1,2,3-tricarboxylic acid, 2-{4-[4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt), Acapodene, toremifene, Fareston (TN), C32H36ClNO8, TOREMIPHENE CITRATE, FC-1157a, MLS001424189, C26H28ClNO.C6H8O7, 89778-27-8 (citrate), CID3005572, NCGC00160530-01, C26-H28-Cl-N-O.C6-H8-O7, SMR000469213, B1513, T2832, SR-01000763502, 89778-26-7,

Complexity	710
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Exact Mass	597.213g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	598.089g/mol
Monoisotopic Mass	597.213g/mol
Rotatable Bond Count	14
Topological Polar Surface Area	145A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H302-H318-H410
Packing Group	Ⅲ
Precautionary statements	P280-P301+P312+P330-P305+P351+P338+P310
Signal Words	danger
UN Code	UN 3077

Certificate of Analysis

Lot Number