Oxotremorine sesquifumarate - ≥99% , CAS No.17360-35-9

CAS: 17360-35-9 Cat. No.: O275069 Molecular Weight: 380.39 (anhydrous basis) EC Number: 241-388-3 PubChem CID: 6436473

GRADE & PURITY ≥99%

Synonyms

1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone sesquifumarate

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

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

Specifications

Synonyms

1-[4-(1-Pyrrolidinyl)-2-butynyl]-2-pyrrolidinone sesquifumarate

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Non-selective muscarinic receptor agonist (pK i values are ~5 at M 1 , M 2 , M 3 and M 4 receptors). Restores neurogenesis. Active in vivo .Oxotremorine sesquifumarate salt is a muscarinic acetylcholine receptor agonist with preference for the M2 receptor

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

AGONIST

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. Toxic, refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CCN(C1)CC#CCN2CCCC2=O.C1CCN(C1)CC#CCN2CCCC2=O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
• InChIKey: WLYYOFJEBGHKEC-VQYXCCSOSA-N
• INCHI: 1S/2C12H18N2O.3C4H4O4/c2*15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13;3*5-3(6)1-2-4(7)8/h2*1-2,5-11H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
• Isomeric SMILES: C1CN(CC1)CC#CCN2C(=O)CCC2.C1CN(CC1)CC#CCN2C(=O)CCC2.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 6436473
• Molecular Weight: 380.39 (anhydrous basis)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Unsaturated fatty acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dicarboxylic acid or derivatives - Pyrrolidone - 2-pyrrolidone - Unsaturated fatty acid - N-alkylpyrrolidine - Fatty acid - Fatty acyl - Pyrrolidine - Tertiary carboxylic acid amide - Lactam - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Carboxamide group - Carboxylic acid - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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)

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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 100 mM, in ethanol to 100 mM, in water to 25 mM and in PBS to 25 mM
• Molecular Weight: 760.800 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 10
• Exact Mass: 760.317 Da
• Monoisotopic Mass: 760.317 Da
• Topological Polar Surface Area: 271.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 412.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 5

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