[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine dimethanesulfonate , CAS No.1559059-71-0

CAS: 1559059-71-0 Cat. No.: D937596 Molecular Weight: 317.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1)C)CN.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: (3,5-dimethyl-1H-pyrazol-4-yl)methanamine;methanesulfonic acid
• InChIKey: QKTSXEKABLXQCO-UHFFFAOYSA-N
• INCHI: 1S/C6H11N3.2CH4O3S/c1-4-6(3-7)5(2)9-8-4;2*1-5(2,3)4/h3,7H2,1-2H3,(H,8,9);2*1H3,(H,2,3,4)
• Molecular Weight: 317.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Sulfonyls Pyrazoles Organosulfonic acids Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Aralkylamine - Azole - Methanesulfonate - Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Primary amine - Primary aliphatic amine - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

• Molecular Weight: 317.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 1
• Exact Mass: 317.072 Da
• Monoisotopic Mass: 317.072 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 187.000
• 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: 3

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