TOOS - High-purity, ≥99% , CAS No.82692-93-1

CAS: 82692-93-1 Cat. No.: T1510188 Molecular Weight: 295.33 Beilstein Registry Number: 5689521 EC Number: 617-377-8 PubChem CID: 23676159

GRADE & PURITY High-purity, ≥99%

Synonyms

3-[Ethyl(m-tolyl)amino]-2-hydroxy-1-propanesulfonic Acid Sodium Salt

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-[Ethyl(m-tolyl)amino]-2-hydroxy-1-propanesulfonic Acid Sodium Salt

Specifications & Purity

High-purity, ≥99%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

High-purity

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCN(CC(CS(=O)(=O)[O-])O)C1=CC=CC(=C1)C.[Na+]
• IUPAC Name: sodium;3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate
• InChIKey: IRQRBVOQGUPTLG-UHFFFAOYSA-M
• INCHI: 1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
• Isomeric SMILES: CCN(CC(CS(=O)(=O)[O-])O)C1=CC=CC(=C1)C.[Na+]
• WGK Germany: 3
• PubChem CID: 23676159
• Molecular Weight: 295.33
• Beilstein: 5689521

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminotoluenes
• Alternative Parents: Dialkylarylamines Aniline and substituted anilines Sulfonyls Organosulfonic acids Alkanesulfonic acids Secondary alcohols 1,2-aminoalcohols Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - 1,2-aminoalcohol - Secondary alcohol - Tertiary amine - Organic alkali metal salt - Organic nitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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

• Sensitivity: Moisture & light sensitive.
• Molecular Weight: 295.330 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 295.085 Da
• Monoisotopic Mass: 295.085 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 344.000
• 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

References

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