Sigma-1 receptor antagonist 2 - ≥99% , CAS No.1639220-15-7

CAS: 1639220-15-7 Cat. No.: S650539 Molecular Weight: 375.89 PubChem CID: 118723361

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Sigma-1 receptor antagonist 2 is a potent and selective sigma 1 receptor ( σ1 R ) antagonist with K i s of 3.88 and 1288 nM for σ1 and σ2 receptor, respectively

Form:Solid

IC50& Target:Ki: 3.88 nM (σ1 receptor), 1288 nM (σ2 receptor)

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Sigma-1 receptor antagonist 2 is a potent and selective sigma 1 receptor ( σ1 R ) antagonist with K i s of 3.88 and 1288 nM for σ1 and σ2 receptor, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NC(=N1)C2=CC=C(C=C2)OC)OCCCN3CCCCC3)Cl
• IUPAC Name: 5-chloro-2-(4-methoxyphenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
• InChIKey: FAEOHCOAHZFOEX-UHFFFAOYSA-N
• INCHI: 1S/C20H26ClN3O2/c1-15-18(21)20(26-14-6-13-24-11-4-3-5-12-24)23-19(22-15)16-7-9-17(25-2)10-8-16/h7-10H,3-6,11-14H2,1-2H3
• Isomeric SMILES: CC1=C(C(=NC(=N1)C2=CC=C(C=C2)OC)OCCCN3CCCCC3)Cl
• PubChem CID: 118723361
• Molecular Weight: 375.89

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Halopyrimidines Alkyl aryl ethers Piperidines Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperidine - Pyrimidine - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 86.67 mg/mL (230.57 mM; Need ultrasonic)
• Molecular Weight: 375.900 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 375.171 Da
• Monoisotopic Mass: 375.171 Da
• Topological Polar Surface Area: 47.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 401.000
• 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: 1