4-Hydroxy toremifene

CAT: 0926-KEA50362-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-KEA50362-03Size:100 mg

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CAS Number

110503-62-3

Smiles

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

Molecular Formula

C26H28ClNO2

Molecular Weight

422 g/mol

Controlled

Chemical Information

4-Hydroxytoremifene

metabolite of toremifene; RN refers to (Z)-isomer; structure in first source

CAS Number	110503-62-3
PubChem CID	3035198
IUPAC Name	4-[(Z)-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-QPLCGJKRSA-N

Chemical Structure

2D Structure

CAS: 110503-62-3

CID: 3035198

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
FT28330-01	Toremifene citrate
WZB83371-01	Toremifene-d6 citrate
IT158042-01	Toremifene-N-oxide
BHA67173	N-Desmethyl toremifene hydrochloride salt
FH66688-01	4-Hydroxy-4'-methoxychalcone
FH66423-01	4-Hydroxy-4'-methoxydihydrochalcone
FH67343-01	4-Hydroxy-4'-aminobiphenyl
FH70233-01	4'-Hydroxy-4-nitrostilbene
FH67362-01	4'-Hydroxy-4-methoxychalcone
FH66725-01	4'-Hydroxy-4-methoxydihydrochalcone

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)