AR-R 17779 hydrochloride , CAS No.178419-42-6

CAS: 178419-42-6 Cat. No.: A275845 Molecular Weight: 218.68 EC Number: 803-104-1

Synonyms

(S)-1'-azaspiro[oxazolidine-5,3'-bicyclo[2.2.2]octan]-2-one hydrochloride | (5S)-spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one;hydrochloride | (2S)-4-AZASPIRO[BICYCLO[2.2.2]OCTANE-2,2'-[1,4]OXAZOLIDIN]-5'-ONE HYDROCHLORIDE | AR-R17779 HCl |

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

Store at Room Temperature. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

(S)-1'-azaspiro[oxazolidine-5, 3'-bicyclo[2.2.2]octan]-2-one hydrochloride | (5S)-spiro[1, 3-oxazolidine-5, 3'-1-azabicyclo[2.2.2]octane]-2-one;hydrochloride | (2S)-4-AZASPIRO[BICYCLO[2.2.2]OCTANE-2, 2'-[1, 4]OXAZOLIDIN]-5'-ONE HYDROCHLORIDE | AR-R17779 HCl |

Biochemical and Physiological Mechanisms

Potent, selective α7 nAChR agonist (EC 50 = 420 nM). Shows excitatory central effects in vivo. Blood-brain barrier permeable.

Storage

Room temperature, Desiccated

Shipped In

Normal

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. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Names and Identifiers

• Canonical Smiles: C1CN2CCC1C3(C2)CNC(=O)O3.Cl
• IUPAC Name: (5S)-spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one;hydrochloride
• InChIKey: XGLBLUBBDSJBIU-FVGYRXGTSA-N
• INCHI: 1S/C9H14N2O2.ClH/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11;/h7H,1-6H2,(H,10,12);1H/t9-;/m0./s1
• Isomeric SMILES: C1CN2CCC1[C@@]3(C2)CNC(=O)O3.Cl
• Molecular Weight: 218.68
• Reaxy-Rn: 13844904
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13844904&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Quinuclidines Piperidines Oxazolidinones Carbamate esters Trialkylamines Oxacyclic compounds Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Azaspirodecane - Quinuclidine - Oxazolidinone - Piperidine - Oxazolidine - Carbamic acid ester - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrochloride - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 50 mM
• Molecular Weight: 218.680 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 218.082 Da
• Monoisotopic Mass: 218.082 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 248.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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