(E) -4-Hydroxy toremifene

CAT: 0926-CHA74822-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-CHA74822-01Size:25 mg

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CAS Number

177748-22-0

MDL Number

MFCD31563081

Smiles

C1=NC2=C (N1) N=CS2

Molecular Formula

C26H28ClNO2

Molecular Weight

422 g/mol

Controlled

Chemical Information

(E)-4-Hydroxytoremifene

CAS Number	177748-22-0
PubChem CID	10669899
IUPAC Name	4-[(E)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
Molecular Formula	C26H28ClNO2
Molecular Weight	422.0
XLogP	6.8
Topological Polar Surface Area	32.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	513

SMILES

CN(C)CCOC1=CC=C(C=C1)/C(=C(\CCCl)/C2=CC=CC=C2)/C3=CC=C(C=C3)O

InChI

InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3/b26-25+

InChIKey

OIUCUUXSMIJSEB-OCEACIFDSA-N

Chemical Structure

2D Structure

CAS: 177748-22-0

CID: 10669899

Formula: C26H28ClNO2

MW: 422.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	422.0
XLogP3	6.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	421.1808568
Monoisotopic Mass	421.1808568
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	513
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
KEA50362-01	4-Hydroxy toremifene
FH158367	(E) -4-Hydroxy tamoxifen
HDA41321-01	(E) -4’-Hydroxy tamoxifen
FH24132-01	(E/Z) -4-Hydroxy tamoxifen
FT28330-01	Toremifene citrate
EDA14020	(E) -2'-Hydroxy-3,4-dimethoxychalcone
FH180387-01	N-[4‘-Hydroxy- (E) -cinnamoyl]-tyrosine
WZB83371-01	Toremifene-d6 citrate
IT158042-01	Toremifene-N-oxide
UFC92955-01	(E) -N, N-Didesmethyl-4-hydroxy tamoxifen

Catalog	Name
014523	4-Hydroxy Toremifene
sc-491460	4′-Hydroxy Toremifene
014527	4’-Hydroxy Toremifene-d6
MBS6057556-01	4'-Hydroxy Toremifene-d6
MBS6020283-01	(E)-4-Hydroxy Toremifene
sc-491234	4′-Hydroxy Toremifene-d6
014524	(E) -4-Hydroxy Toremifene
AR-T02699-01	N-Desmethyl 4-Hydroxy Toremifene
CS-P-05486	N-Desmethyl 4-Hydroxy Toremifene Hydrochloride
014526	4’-Hydroxy Toremifene (~8% E isomer)