(5-Methyl-1,3,4-Oxadiazol-2-Yl)Methanamine Oxalate - ≥95% , CAS No.1187931-57-2

CAS: 1187931-57-2 Cat. No.: M1031573 Peso molecular: 203.15 PubChem CID: 53445292

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=NN=C(O1)CN.C(=O)(C(=O)O)O
• IUPAC Name: (5-methyl-1,3,4-oxadiazol-2-yl)methanamine;oxalic acid
• InChIKey: BQNHEXDOLOGXGU-UHFFFAOYSA-N
• INCHI: 1S/C4H7N3O.C2H2O4/c1-3-6-7-4(2-5)8-3;3-1(4)2(5)6/h2,5H2,1H3;(H,3,4)(H,5,6)
• Isómeros SMILES: CC1=NN=C(O1)CN.C(=O)(C(=O)O)O
• PubChem CID: 53445292
• Peso molecular: 203.15

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Dicarboxylic acids and derivatives Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Aralkylamine - Dicarboxylic acid or derivatives - 1,3,4-oxadiazole - Azole - Oxadiazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Oxacycle - Azacycle - Organooxygen compound - Primary aliphatic amine - Organic oxide - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 203.150 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 203.054 Da
• Monoisotopic Mass: 203.054 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 149.000
• 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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