3,5-Dimethyl-4,5-dihydro-5-isoxazolecarboxylic acid - Reagent grade , CAS No.908248-87-3

CAS: 908248-87-3 Cat. No.: D479697 Molecular Weight: 143.14 EC Number: 847-060-1

GRADE & PURITY Reagent Grade

Synonyms

3,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid | 3,5-DIMETHYL-4,5-DIHYDRO-5-ISOXAZOLECARBOXYLIC ACID | 3,5-DIMETHYL-4,5-DIHYDRO-ISOXAZOLE-5-CARBOXYLIC ACID | 3,5-dimethyl-4,5-dihydroisoxazole-5-carboxylic acid | AKOS016345642 | MFCD11053215 | SCHEMBL298099

Storage

Room temperature

Specifications

Synonyms

3, 5-dimethyl-4H-1, 2-oxazole-5-carboxylic acid | 3, 5-DIMETHYL-4, 5-DIHYDRO-5-ISOXAZOLECARBOXYLIC ACID | 3, 5-DIMETHYL-4, 5-DIHYDRO-ISOXAZOLE-5-CARBOXYLIC ACID | 3, 5-dimethyl-4, 5-dihydroisoxazole-5-carboxylic acid | AKOS016345642 | MFCD11053215 | SCHEMBL298099

Specifications & Purity

Reagent grade

Storage

Room temperature

Grade

Reagent Grade

Names and Identifiers

• Canonical Smiles: CC1=NOC(C1)(C)C(=O)O
• IUPAC Name: 3,5-dimethyl-4H-1,2-oxazole-5-carboxylic acid
• InChIKey: SKHXMZPMVWJQQE-UHFFFAOYSA-N
• INCHI: 1S/C6H9NO3/c1-4-3-6(2,5(8)9)10-7-4/h3H2,1-2H3,(H,8,9)
• Isomeric SMILES: CC1=NOC(C1)(C)C(=O)O
• Molecular Weight: 143.14
• Reaxy-Rn: 14614725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14614725&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolines
      • Subclass Isoxazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolines
• Subclass: Isoxazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoxazolines
• Alternative Parents: Oxime ethers Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Isoxazoline - Oxime ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as isoxazolines. These are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms.
• 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: 143.140 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 143.058 Da
• Monoisotopic Mass: 143.058 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 199.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1