Quiditene - ≥95% , CAS No.57734-76-6

CAS: 57734-76-6 Cat. No.: Q1343202 Formule: C₁₆H₂₀ClNOS₂ Poids moléculaire: 341.92 PubChem CID: 3044810

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1CN2CCC1C(C2)C(C3=CC=CS3)(C4=CC=CS4)O.Cl
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl(dithiophen-2-yl)methanol;hydrochloride
• InChIKey: YAUMMUPYNHXDND-UHFFFAOYSA-N
• INCHI: 1S/C16H19NOS2.ClH/c18-16(14-3-1-9-19-14,15-4-2-10-20-15)13-11-17-7-5-12(13)6-8-17;/h1-4,9-10,12-13,18H,5-8,11H2;1H
• Isomères SMILES: C1CN2CCC1C(C2)C(C3=CC=CS3)(C4=CC=CS4)O.Cl
• PubChem CID: 3044810
• Poids moléculaire: 341.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinuclidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinuclidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinuclidines
• Alternative Parents: Aralkylamines Piperidines Thiophenes Tertiary alcohols Heteroaromatic compounds 1,3-aminoalcohols Trialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinuclidine - Aralkylamine - Piperidine - 1,3-aminoalcohol - Heteroaromatic compound - Tertiary alcohol - Thiophene - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinuclidines. These are compounds containing a 1-azabicyclo[2.2.2]octane moiety.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 341.900 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 341.067 Da
• Monoisotopic Mass: 341.067 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 340.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 57734-76-6, the molecular formula is C16H20ClNOS2, and the molecular weight is 341.92 g/mol. InChIKey YAUMMUPYNHXDND-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.