5-Aminomethyl-3-isopropylisoxazole tfa salt - ≥95% , CAS No.1210972-22-7

CAS: 1210972-22-7 Cat. No.: A180137 Peso molecular: 254.2 PubChem CID: 44717245

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=NOC(=C1)CN.C(=O)(C(F)(F)F)O
• IUPAC Name: (3-propan-2-yl-1,2-oxazol-5-yl)methanamine;2,2,2-trifluoroacetic acid
• InChIKey: RWTUDSFODWLYGU-UHFFFAOYSA-N
• INCHI: 1S/C7H12N2O.C2HF3O2/c1-5(2)7-3-6(4-8)10-9-7;3-2(4,5)1(6)7/h3,5H,4,8H2,1-2H3;(H,6,7)
• Isómeros SMILES: CC(C)C1=NOC(=C1)CN.C(=O)(C(F)(F)F)O
• PubChem CID: 44717245
• Peso molecular: 254.2

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: Isoxazoles Heteroaromatic compounds Alpha-halocarboxylic acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Aralkylamine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Azole - Heteroaromatic compound - Isoxazole - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Primary aliphatic amine - Organofluoride - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - 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: 254.210 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 254.088 Da
• Monoisotopic Mass: 254.088 Da
• Topological Polar Surface Area: 89.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 189.000
• 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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