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

CAS: 191611-89-9 Cat. No.: S276497 Peso molecular: 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

Descripción general

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

Specifications

Sinónimos

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

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nota

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.

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: CN1CCCC1CCSC2=CC=C(C=C2)O.Cl
• PubChem CID: 9881989
• Peso molecular: 273.82

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in H 2 0 to 100mM
• Peso molecular: 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

XLogP3