Xanomeline oxalate - ≥98% , CAS No.141064-23-5

CAS: 141064-23-5 Cat. No.: X275657 Molecular Weight: 371.45 EC Number: 111-116-7 PubChem CID: 18920248

GRADE & PURITY ≥98%

Synonyms

BCP11070 | LY246708 oxalate | Oxalic acid--5-[4-(hexyloxy)-1,2,5-thiadiazol-3-yl]-1-methyl-1,2,3,6-tetrahydropyridine (1/1) | UNII-JF5A0PK3G5 | 3-[4-(HEXYLOXY)-1,2,5-THIADIAZOL-3-YL]-1,2,5,6-TETRAHYDRO-1-METHYLPYRIDINE OXALATE | SCHEMBL6911783 | XANOMELIN

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Overview

Store at +4°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

BCP11070 | LY246708 oxalate | Oxalic acid--5-[4-(hexyloxy)-1, 2, 5-thiadiazol-3-yl]-1-methyl-1, 2, 3, 6-tetrahydropyridine (1/1) | UNII-JF5A0PK3G5 | 3-[4-(HEXYLOXY)-1, 2, 5-THIADIAZOL-3-YL]-1, 2, 5, 6-TETRAHYDRO-1-METHYLPYRIDINE OXALATE | SCHEMBL6911783 | XANOMELIN

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Functionally preferring M 1 muscarinic acetylcholine receptor agonist (pK i values are 7.1 (M 1 ), 6.9 (M 2 ), 7.4 (M 3 ), 7.7 (M 4 ) and 7.4 (M 5 )). Able to cross blood-brain barrier. Displays antipsychotic activity.

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O
• IUPAC Name: 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole;oxalic acid
• InChIKey: ZJOUESNWCLASJP-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CCCCCCOC1=NSN=C1C2=CCCN(C2)C.C(=O)(C(=O)O)O
• PubChem CID: 18920248
• Molecular Weight: 371.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Hydropyridines Dicarboxylic acids and derivatives Thiadiazoles Heteroaromatic compounds Trialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alkyl aryl ether - Hydropyridine - Dicarboxylic acid or derivatives - Azole - Heteroaromatic compound - Thiadiazole - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

Discover Target: CHRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 10 mM and ethanol to 25 mM
• Sensitivity: Moisture sensitive
• Molecular Weight: 371.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 371.151 Da
• Monoisotopic Mass: 371.151 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3