[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine sulfate , CAS No.1262770-79-5

CAS: 1262770-79-5 Cat. No.: D993212 Molecular Weight: 251.3 PubChem CID: 53398832

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NN1CCNC)C.OS(=O)(=O)O
• IUPAC Name: 2-(3,5-dimethylpyrazol-1-yl)-N-methylethanamine;sulfuric acid
• InChIKey: ALYAUIAFRUKJRZ-UHFFFAOYSA-N
• INCHI: 1S/C8H15N3.H2O4S/c1-7-6-8(2)11(10-7)5-4-9-3;1-5(2,3)4/h6,9H,4-5H2,1-3H3;(H2,1,2,3,4)
• Isomeric SMILES: CC1=CC(=NN1CCNC)C.OS(=O)(=O)O
• PubChem CID: 53398832
• Molecular Weight: 251.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Organic sulfuric acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Organic sulfuric acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic sulfuric acids
• Alternative Parents: Pyrazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfuric acid - Azole - Pyrazole - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as organic sulfuric acids. These are organic compounds containing the sulfuric acid functional group, with the generic structure HOS(=O)(=O)OH.
• 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: 251.310 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 251.094 Da
• Monoisotopic Mass: 251.094 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 197.000
• 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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