5-Ethylisoxazol-3-ol - ≥96% , CAS No.10004-45-2

CAS: 10004-45-2 Cat. No.: E726340 Formule: C₅H₇NO₂ Poids moléculaire: 113.11 Numéro CE: 857-586-3 PubChem CID: 11829395

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Pureté

≥96%

Propriétés du produit

• ALogP: 0.5

Noms et identifiants

• Sourires canoniques: CCC1=CC(=O)NO1
• IUPAC Name: 5-ethyl-1,2-oxazol-3-one
• InChIKey: COJBJDILSDCGSL-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO2/c1-2-4-3-5(7)6-8-4/h3H,2H2,1H3,(H,6,7)
• Isomères SMILES: CCC1=CC(=O)NO1
• PubChem CID: 11829395
• Poids moléculaire: 113.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Isoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Isoxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazoles
• Alternative Parents: Heteroaromatic compounds Lactams Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Isoxazole - Lactam - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 113.110 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 113.048 Da
• Monoisotopic Mass: 113.048 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 139.000
• 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: 1