5-Ethoxyoxazole-2-carboxylic acid - ≥95% , CAS No.68208-10-6

CAS: 68208-10-6 Cat. No.: E1293418 Molecular Weight: 157.12 PubChem CID: 12435504

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC1=CN=C(O1)C(=O)O
• IUPAC Name: 5-ethoxy-1,3-oxazole-2-carboxylic acid
• InChIKey: AAYBYAJILNABIT-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO4/c1-2-10-4-3-7-5(11-4)6(8)9/h3H,2H2,1H3,(H,8,9)
• Isomeric SMILES: CCOC1=CN=C(O1)C(=O)O
• PubChem CID: 12435504
• Molecular Weight: 157.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted oxazoles
• Alternative Parents: Alkyl aryl ethers Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted 1,3-oxazole - Alkyl aryl ether - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted oxazoles. These are compounds containing an oxazole ring substituted at positions 2 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

Chemical and Physical Properties

• Molecular Weight: 157.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 157.038 Da
• Monoisotopic Mass: 157.038 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 150.000
• 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