3-Methyl-4,5-dihydro-5-isoxazolecarboxylic acid - ≥95% , CAS No.473700-52-6

CAS: 473700-52-6 Cat. No.: M170499 Peso molecular: 129.11 Número EC: 818-328-5

GRADE & PURITY ≥95%

Synonyms

EN300-92447 | STK506111 | Z1198309057 | AKOS000303345 | AS-49335 | 3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid | MFCD11048467 | DTXSID00475678 | 3-Methyl-4,5-dihydro-1,2-oxazole-5-carboxylicacid | SCHEMBL5793246 | 3-METHYL-4,5-DIHYDRO-5-ISOXAZOLECA

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EN300-92447 | STK506111 | Z1198309057 | AKOS000303345 | AS-49335 | 3-methyl-4, 5-dihydro-1, 2-oxazole-5-carboxylic acid | MFCD11048467 | DTXSID00475678 | 3-Methyl-4, 5-dihydro-1, 2-oxazole-5-carboxylicacid | SCHEMBL5793246 | 3-METHYL-4, 5-DIHYDRO-5-ISOXAZOLECA

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=NOC(C1)C(=O)O
• IUPAC Name: 3-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• InChIKey: ADUZMHIDLNHECM-UHFFFAOYSA-N
• INCHI: 1S/C5H7NO3/c1-3-2-4(5(7)8)9-6-3/h4H,2H2,1H3,(H,7,8)
• Isómeros SMILES: CC1=NOC(C1)C(=O)O
• Peso molecular: 129.11
• Reaxy-Rn: 41826371
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41826371&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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 Organopnictogen 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 - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 129.110 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 129.043 Da
• Monoisotopic Mass: 129.043 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 164.000
• 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