5-(Propan-2-yl)-1，3-oxazole-4-carboxylicacid - ≥98% , CAS No.89006-96-2

CAS: 89006-96-2 Cat. No.: O727525 PubChem CID: 13488799

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=C(N=CO1)C(=O)O
• IUPAC Name: 5-propan-2-yl-1,3-oxazole-4-carboxylic acid
• InChIKey: ZVOZWIXEPNCJFY-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO3/c1-4(2)6-5(7(9)10)8-3-11-6/h3-4H,1-2H3,(H,9,10)
• Isómeros SMILES: CC(C)C1=C(N=CO1)C(=O)O
• PubChem CID: 13488799

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 4,5-disubstituted oxazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4,5-disubstituted 1,3-oxazole - Heteroaromatic compound - Oxacycle - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4,5-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
• 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: 155.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 155.058 Da
• Monoisotopic Mass: 155.058 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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