Sulfur Trioxide - Triethylamine Complex - ≥95% , CAS No.761-01-3

CAS: 761-01-3 Cat. No.: S161206 Molecular Weight: 181.25 Beilstein Registry Number: 3993170 EC Number: 629-333-5 PubChem CID: 222301

GRADE & PURITY ≥95%

Synonyms

N,N-diethylethanamine;sulfur trioxide | SCHEMBL284131 | NSC68185 | NSC-68185 | FT-0698941 | LS-13236 | NSC 68185, NSC 8168, Triethylamine sulfur trioxide complex | N,N-diethylethanamine; sulfur trioxide | triethylamine sulphur trioxide | YYHPEVZFVMVUNJ-UH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Reactant for reagent for synthesis of: . Anticoagulant and antiplatelet persulfated glycosides or flavonoids containing an oligopolysulfated moiety . Narciclasine derivatives for use as anticancer agents . Sulfate-conjugated methylprednisolone for use as a colon-specific prodrug . Tetrasaccharide substrates of heparanase by glycosylation of disaccharides . Synthetic heparin oligosaccharide microarrays for analysis of heparin-protein interactions . Dexamethasone 21-sulfate sodium for use as a colon-specific prodrug

Specifications

Synonyms

N, N-diethylethanamine;sulfur trioxide | SCHEMBL284131 | NSC68185 | NSC-68185 | FT-0698941 | LS-13236 | NSC 68185, NSC 8168, Triethylamine sulfur trioxide complex | N, N-diethylethanamine; sulfur trioxide | triethylamine sulphur trioxide | YYHPEVZFVMVUNJ-UH

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCN(CC)CC.O=S(=O)=O
• IUPAC Name: N,N-diethylethanamine;sulfur trioxide
• InChIKey: YYHPEVZFVMVUNJ-UHFFFAOYSA-N
• INCHI: 1S/C6H15N.O3S/c1-4-7(5-2)6-3;1-4(2)3/h4-6H2,1-3H3
• Isomeric SMILES: CCN(CC)CC.O=S(=O)=O
• WGK Germany: 3
• PubChem CID: 222301
• Molecular Weight: 181.25
• Beilstein: 3993170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Trialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Trialkylamines
• Alternative Parents: Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
• 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: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Sensitivity: Moisture sensitive；heat sensitive
• Melt Point(°C): 93°C(lit.)
• Molecular Weight: 181.260 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 181.077 Da
• Monoisotopic Mass: 181.077 Da
• Topological Polar Surface Area: 55.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 87.500
• 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: 2

XLogP3

References

1. Ning Yu, Rui Fang, Zhao Ding, Xi Xu, Jianfa Zhang.  (2024)  Preparation and structural characterization of a sulfated octasaccharide with heparin-like anticoagulant activity.  CARBOHYDRATE POLYMERS,      [PMID:39487001] [10.1016/j.carbpol.2024.122782]