Aminomalononitrile p-Toluenesulfonate - ≥98%(T) , CAS No.5098-14-6

CAS: 5098-14-6 Cat. No.: A151543 Molecular Weight: 253.28 Beilstein Registry Number: 4050750 EC Number: 225-817-1

GRADE & PURITY ≥98%(T)

Synonyms

Aminomalononitrile p-toluenesulfonate;2-Aminomalononitrile 4-methylbenzenesulfonate | SB18326 | Aminomalonitrile toluene-4-sulfonate | MFCD00012848 | FT-0622292 | 2-Aminomalononitrile 4-methylbenzenesulfonate | 2-Aminomalononitrile toluene-4-sulfonate | A

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Application

Aminomalononitrile p-toluenesulfonate was used in the syntheiss of 1-substituted 5-amino-4-cyano-2-hydroxyimidazoles.

Specifications

Synonyms

Aminomalononitrile p-toluenesulfonate;2-Aminomalononitrile 4-methylbenzenesulfonate | SB18326 | Aminomalonitrile toluene-4-sulfonate | MFCD00012848 | FT-0622292 | 2-Aminomalononitrile 4-methylbenzenesulfonate | 2-Aminomalononitrile toluene-4-sulfonate | A

Specifications & Purity

≥98%(T)

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 488190316
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190316
• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.C(#N)C(C#N)N
• IUPAC Name: 2-aminopropanedinitrile;4-methylbenzenesulfonic acid
• InChIKey: MEUWQVWJLLBVQI-UHFFFAOYSA-N
• INCHI: 1S/C7H8O3S.C3H3N3/c1-6-2-4-7(5-3-6)11(8,9)10;4-1-3(6)2-5/h2-5H,1H3,(H,8,9,10);3H,6H2
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C(#N)C(C#N)N
• WGK Germany: 3
• Molecular Weight: 253.28
• Beilstein: 4050750
• Reaxy-Rn: 4050747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4050747&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Organic cyanides
        • Level5 Nitriles
          • Level6 Alpha-aminonitriles

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Nitriles
• Direct Parent: Alpha-aminonitriles
• Alternative Parents: Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Alpha-aminonitrile - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-aminonitriles. These are organonitrogen compounds that contain an amino group located on the carbon at the position alpha to a carbonitrile group. They have the general formula RC(NH2)C#N, where the amine group can be substituted.
• 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 water
• Sensitivity: Hygroscopic,Heat Sensitive
• Melt Point(°C): 164 °C(dec.)
• Molecular Weight: 253.280 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 253.052 Da
• Monoisotopic Mass: 253.052 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 310.000
• 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

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