Methyl 5-Phenylisoxazole-3-carboxylate - ≥98% , CAS No.51677-09-9

CAS: 51677-09-9 Cat. No.: M598900 Molecular Weight: 203.19 EC Number: 899-824-9

GRADE & PURITY ≥98%

Synonyms

J-522510 | 3-Isoxazolecarboxylic acid, 5-phenyl-, methyl ester | HMS2322H18 | EN300-216300 | MLS000528812 | methyl 5-phenyl-1,2-oxazole-3-carboxylate | 11Z-0717 | 5-Phenyl-isoxazole-3-carboxylic acid methyl ester | 5-PHENylisoXAZOLE-3-CARBOXYLIC ACID meth

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

J-522510 | 3-Isoxazolecarboxylic acid, 5-phenyl-, methyl ester | HMS2322H18 | EN300-216300 | MLS000528812 | methyl 5-phenyl-1, 2-oxazole-3-carboxylate | 11Z-0717 | 5-Phenyl-isoxazole-3-carboxylic acid methyl ester | 5-PHENylisoXAZOLE-3-CARBOXYLIC ACID meth

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=NOC(=C1)C2=CC=CC=C2
• IUPAC Name: methyl 5-phenyl-1,2-oxazole-3-carboxylate
• InChIKey: XMPLCJOQBDGMKT-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-14-11(13)9-7-10(15-12-9)8-5-3-2-4-6-8/h2-7H,1H3
• Isomeric SMILES: COC(=O)C1=NOC(=C1)C2=CC=CC=C2
• Molecular Weight: 203.19
• Reaxy-Rn: 169901
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=169901&ln=

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: Methyl esters Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Azole - Isoxazole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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 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

Associated Targets(Human)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 203.190 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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