4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one - Moligand™,≥95% , CAS No.15646-46-5

CAS: 15646-46-5 Cat. No.: E486138 Formula: C₁₂H₁₁NO₃ Peso molecolare: 217.23 Numero EC: 239-713-9

QUALITÀ & PUREZZA Moligand™, ≥95%

Synonyms

OXA | 4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one | Oxazolone | DTXSID1049225 | 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one | FT-0616768 | 4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one | Epitope ID:112743 | AKOS037515636 | CHEBI:53076

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

Oxazolone has been used as a haptenizing agent, which can induce an inflammatory reaction in adult zebrafish intestinal tissues and this can be used as a model for gene expression studies of the two forms of inflammatory bowel disease like Crohn's disease and ulcerative colitis.

Specifiche

Sinonimi

OXA | 4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one | Oxazolone | DTXSID1049225 | 4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one | FT-0616768 | 4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one | Epitope ID:112743 | AKOS037515636 | CHEBI:53076

Specifiche e purezza

Moligand™,≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

ACTIVATOR

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528759964

Sorrisi canonici

CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2

IUPAC Name

4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one

InChIKey

SJHPCNCNNSSLPL-UHFFFAOYSA-N

INCHI

1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3

Isomeri SMILES

CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2

Peso molecolare

217.23

Reaxy-Rn

163055

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=163055&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: 4-Hydrocarbylideneazlactones Benzene and substituted derivatives Vinylogous esters Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - 4-hydrocarbylideneazlactone - Monocyclic benzene moiety - Benzenoid - Oxazoline - Vinylogous ester - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: 1,3-oxazoles - gamma-lactone

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

Proprietà chimiche e fisiche

• Solubilità: Soluble in methanol (50 mg/ml), and water (partly).
• Punto di fusione (°C): 94-96° C (lit.)(dec.)
• Peso molecolare: 217.220 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 47.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 327.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1