5-Methyl-3-phenylisoxazole-4-carboxylic acid - ≥99% , CAS No.1136-45-4

CAS: 1136-45-4 Cat. No.: W134259 Molecular Weight: 203.19 EC Number: 214-497-9 PubChem CID: 14343

GRADE & PURITY ≥99%

Synonyms

5-methyl-3-phenylisoxazole-4-carboxlic acid | 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- | 5-methyl-3-phenylisoxazole-4-carboxylicacid | ISOXAZOLE-4-CARBOXYLIC ACID, 5-METHYL-3-PHENYL- | UPCMLD00X1136-45-4:002 | 3-phenyl-5-methyl-4-isoxazolecarboxylic

Storage

Room temperature

Shipped In

Normal

Overview

It was used in preparation of intermediates for the synthesis of penicillin. It was used for acylation during solid support synthesis of the isoxazolopyridone derivatives.

Specifications

Synonyms

5-methyl-3-phenylisoxazole-4-carboxlic acid | 4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl- | 5-methyl-3-phenylisoxazole-4-carboxylicacid | ISOXAZOLE-4-CARBOXYLIC ACID, 5-METHYL-3-PHENYL- | UPCMLD00X1136-45-4:002 | 3-phenyl-5-methyl-4-isoxazolecarboxylic

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488181981
• Canonical Smiles: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)O
• IUPAC Name: 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
• InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• Isomeric SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)O
• WGK Germany: 3
• PubChem CID: 14343
• Molecular Weight: 203.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Azole - Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Melt Point(°C): 189.0-196.0°C
• Molecular Weight: 203.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 238.000
• 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