5-Ethylisoxazol-3-amine - ≥95% , CAS No.19754-80-4

CAS: 19754-80-4 Cat. No.: E709457 Formula: C₅H₈N₂O Molecular Weight: 112.13 EC Number: 832-269-2 PubChem CID: 5094381

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

ALogP

0.9

Names and Identifiers

Canonical Smiles

CCC1=CC(=NO1)N

IUPAC Name

5-ethyl-1,2-oxazol-3-amine

InChIKey

INRPZCXQEPGTQB-UHFFFAOYSA-N

INCHI

1S/C5H8N2O/c1-2-4-3-5(6)7-8-4/h3H,2H2,1H3,(H2,6,7)

Isomeric SMILES

CCC1=CC(=NO1)N

PubChem CID

5094381

Molecular Weight

112.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Primary aromatic amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Primary aromatic amines
• Alternative Parents: Imidolactams Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidolactam - Primary aromatic amine - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as primary aromatic amines. These are primary amines where the only hydrocarbyl substituent of the amine group is aromatic. Primary amines have the general formula RNH2 (R=aryl).
• 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: 112.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 112.064 Da
• Monoisotopic Mass: 112.064 Da
• Topological Polar Surface Area: 52.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 76.800
• 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: 1