N-Desmethyl Xanomeline

CAT: 1596-AR-X01003-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-X01003-01Size:10 Units

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CAS Number

131986-96-4

Synonyms

3- (hexyloxy) -4- (1,2,5,6-tetrahydropyridin-3-yl) -1,2,5-thiadiazole

Molecular Formula

C13H21N3OS

Molecular Weight

267.4

API Name

Xanomeline

Chemical Information

5-(4-(Hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,3,6-tetrahydropyridine

CAS Number	131986-96-4
PubChem CID	11777765
IUPAC Name	3-hexoxy-4-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,5-thiadiazole
Molecular Formula	C13H21N3OS
Molecular Weight	267.39
XLogP	2.8
Topological Polar Surface Area	75.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Heavy Atom Count	18
Formal Charge	0
Complexity	273

SMILES

CCCCCCOC1=NSN=C1C2=CCCNC2

InChI

InChI=1S/C13H21N3OS/c1-2-3-4-5-9-17-13-12(15-18-16-13)11-7-6-8-14-10-11/h7,14H,2-6,8-10H2,1H3

InChIKey

CSFYOLMLLRWDAE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 131986-96-4

CID: 11777765

Formula: C13H21N3OS

MW: 267.39

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	267.39
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	267.14053348
Monoisotopic Mass	267.14053348
Topological Polar Surface Area	75.3 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	273
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-X01002-01	Xanomeline N-Oxide
AR-X01000-01	Xanomeline
AR-X19821-01	Xanomeline-d11
AR-X19852-01	Xanomeline Tartrate
AR-X01004-01	Xanomeline Metabolite A
AR-X01001-01	Xanomeline-d11
AR-T04679-01	N-Desmethyl Tetracycline (N-Desmethyl Oxytetracycline EP Impurity
AR-B01087-01	N-Desmethyl Bedaquiline
AR-A01762-01	N-Desmethyl Alosetron
AR-S07491-01	N-Desmethyl Sildenafil

Catalog	Name
CS-O-60911	N-Nitroso N-Desmethyl Xanomeline
CS-O-63061	N-Methyl Xanomeline
RM-X011306-01	Xanomeline N-Oxide
CS-O-63052	Xanomeline N-Pentyl Analogue
BA5484-25	Xanomeline
TRC-N577440-50MG	N-Desmethyl N-Nitroso Desmethyl Doxylamine
MBS130369-01	N-desmethyl MDV3100, N-desmethyl-Enzalutamide