Xanomeline oxalate

CAT: 0127-BUP10309-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10309-01Size:5 mg

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CAS Number

141064-23-5

Synonyms

LY246708 oxalate

Purity

=98%

Smiles

OC(=O)C(O)=O.CCCCCCOc1nsnc1C1=CCCN(C)C1

Chemical Information

Xanomeline oxalate

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CAS Number	141064-23-5
PubChem CID	18920248
IUPAC Name	3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
Molecular Formula	C16H25N3O5S
Molecular Weight	371.5
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Heavy Atom Count	25
Formal Charge	0
Complexity	370

SMILES

CCCCCCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O

InChI

InChI=1S/C14H23N3OS.C2H2O4/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;3-1(4)2(5)6/h8H,3-7,9-11H2,1-2H3;(H,3,4)(H,5,6)

InChIKey

ZJOUESNWCLASJP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 141064-23-5

CID: 18920248

Formula: C16H25N3O5S

MW: 371.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	371.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	371.15149208
Monoisotopic Mass	371.15149208
Topological Polar Surface Area	141 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	370
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	2
Compound Is Canonicalized	Yes

Catalog	Name
468848-01	Xanomeline Oxalate
HY-13410-01	Xanomeline (oxalate)
A13685-200	Xanomeline oxalate 200mg
HY-13410R-01	Xanomeline (oxalate) (Standard)
A13685-50	Xanomeline oxalate 50mg
A13685-25	Xanomeline oxalate 25mg
A13685-100	Xanomeline oxalate 100mg
A13685-10	Xanomeline oxalate 10mg
A13685-5	Xanomeline oxalate 5mg
A13685-10mM-D	Xanomeline oxalate 10mM * 1mL in DMSO