N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanamine oxalate , CAS No.1260683-88-2

CAS: 1260683-88-2 Cat. No.: N989596 Molecular Weight: 257.28 PubChem CID: 46942147

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NN1C)C)C(C)NC.C(=O)(C(=O)O)O
• IUPAC Name: N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine;oxalic acid
• InChIKey: LEFWILSCVIIAMO-UHFFFAOYSA-N
• INCHI: 1S/C9H17N3.C2H2O4/c1-6(10-4)9-7(2)11-12(5)8(9)3;3-1(4)2(5)6/h6,10H,1-5H3;(H,3,4)(H,5,6)
• Isomeric SMILES: CC1=C(C(=NN1C)C)C(C)NC.C(=O)(C(=O)O)O
• PubChem CID: 46942147
• Molecular Weight: 257.28

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: Dicarboxylic acids and derivatives Pyrazoles Heteroaromatic compounds Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aralkylamine - Dicarboxylic acid or derivatives - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Secondary amine - Organoheterocyclic compound - Azacycle - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - 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: 257.290 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 257.138 Da
• Monoisotopic Mass: 257.138 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 220.000
• 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

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