Toremifene-N-oxide

CAT: 0926-IT158042-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-IT158042-02Size:10 mg

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CAS Number

163130-29-8

Synonyms

2-[4-[ (1Z) -4-Chloro-1,2-diphenyl-1-butenyl]phenoxy]-N, N-dimethylethanamine N-Oxide

Smiles

C[N+] (C) (CCOC1=CC=C (C=C1) /C (=C (/CCCl) \C2=CC=CC=C2) /C3=CC=CC=C3) [O-]

Molecular Formula

C26H28ClNO2

Molecular Weight

421.96 g/mol

Controlled

Chemical Information

Toremifene N-Oxide

CAS Number	163130-29-8
PubChem CID	101919680
IUPAC Name	2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
Molecular Formula	C26H28ClNO2
Molecular Weight	422.0
XLogP	6.6
Topological Polar Surface Area	27.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Heavy Atom Count	30
Formal Charge	0
Complexity	527

SMILES

C[N+](C)(CCOC1=CC=C(C=C1)/C(=C(/CCCl)\C2=CC=CC=C2)/C3=CC=CC=C3)[O-]

InChI

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

InChIKey

KDHIASPFJAGSRF-QPLCGJKRSA-N

Chemical Structure

2D Structure

CAS: 163130-29-8

CID: 101919680

Formula: C26H28ClNO2

MW: 422.0

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	422.0
XLogP3	6.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	421.1808568
Monoisotopic Mass	421.1808568
Topological Polar Surface Area	27.3 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	527
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
BHA67173	N-Desmethyl toremifene hydrochloride salt
FT28330-01	Toremifene citrate
KEA50362-01	4-Hydroxy toremifene
WZB83371-01	Toremifene-d6 citrate
FD36367-01	N, N-Dimethyldecylamine-N-oxide
DD12118-01	N, N-Dimethyldodecylamine N-oxide
PCA54424-01	Moclobemide N-oxide
XI161641-01	Intermedine N-oxide
XH180149-01	Heliosupine N-oxide
XE180164-01	Echinatine N-oxide

Catalog	Name
AR-T02701-01	Toremifene N-Oxide
TRC-T547519-100MG	Toremifene-N-oxide-d4
AR-T05615-01	Toremifene N-Oxide Fumarate
sc-474765	Toremifene N-Oxide-d6
008718	N-Desmethyl Toremifene
TRC-H972940-5MG	Hydroxymethoxy-N-desmethyl Toremifene
467735-01	Toremifene
AR-T02696-01	N-Desmethyl Toremifene HCl
RM-T151806-01	N-Desmethyl Toremifene-D4