SIB 1553A hydrochloride , CAS No.191611-89-9

CAS: 191611-89-9 Cat. No.: S276497 Molecular Weight: 273.82 PubChem CID: 9881989

Synonyms

J-012387 | 4-(2-(1-Methylpyrrolidin-2-yl)ethylsulfanyl)phenol hydrochloride | SCHEMBL6333252 | 4-{[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]SULFANYL}PHENOL HYDROCHLORIDE | (+-)-4-((2-(1-Methyl-2-pyrrolidinyl)ethyl)thio)phenol hydrochloride | TF4A9P6T8R | SIB-1553

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Shipped at Room Temperature. Store at +4°C.

Specifications

Synonyms

J-012387 | 4-(2-(1-Methylpyrrolidin-2-yl)ethylsulfanyl)phenol hydrochloride | SCHEMBL6333252 | 4-{[2-(1-METHYLPYRROLIDIN-2-YL)ETHYL]SULFANYL}PHENOL HYDROCHLORIDE | (+-)-4-((2-(1-Methyl-2-pyrrolidinyl)ethyl)thio)phenol hydrochloride | TF4A9P6T8R | SIB-1553

Biochemical and Physiological Mechanisms

Novel, selective nicotinic acetylcholine receptor (nAChR) agonist. Selective for receptors containing β 4 subunit.

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Note

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.

Names and Identifiers

• Canonical Smiles: CN1CCCC1CCSC2=CC=C(C=C2)O.Cl
• IUPAC Name: 4-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]phenol;hydrochloride
• InChIKey: RJSVKPQKXSMZMT-UHFFFAOYSA-N
• INCHI: 1S/C13H19NOS.ClH/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13;/h4-7,11,15H,2-3,8-10H2,1H3;1H
• Isomeric SMILES: CN1CCCC1CCSC2=CC=C(C=C2)O.Cl
• PubChem CID: 9881989
• Molecular Weight: 273.82

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Thiophenol ethers Alkylarylthioethers 1-hydroxy-2-unsubstituted benzenoids N-alkylpyrrolidines Benzene and substituted derivatives Trialkylamines Sulfenyl compounds Azacyclic compounds Organooxygen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Monocyclic benzene moiety - N-alkylpyrrolidine - Benzenoid - Pyrrolidine - Tertiary aliphatic amine - Tertiary amine - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by 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

Chemical and Physical Properties

• Solubility: Soluble in H 2 0 to 100mM
• Molecular Weight: 273.820 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 273.095 Da
• Monoisotopic Mass: 273.095 Da
• Topological Polar Surface Area: 48.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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