ISO-1 - Moligand™, ≥99% , CAS No.478336-92-4

CAS: 478336-92-4 Cat. No.: I303791 Fórmula: C₁₂H₁₃NO₄ Peso molecular: 235.24

GRADE & PURITY Moligand™, ≥99%

Synonyms

4,5-DIHYDRO-3-(4-HYDROXYPHENYL)-5-ISOXAZOLEACETIC ACID, METHYL ESTER; ISO-1 | 4,5-dihydro-3-(4-hydroxyphenyl)-5-isoxazoleacetic acid, methyl ester | Methyl 2-[3-(4-Hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate | SY245019 | CCG-266827 | AC-36089 | 4,5-Di

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

A cell-permeable isoxazoline compound that displays anti-inflammatory properties. Inhibits MIF dopachrome tautomerase activity by binding to its catalytic active site (IC50 = 7 µM for D-dopachrome tautomerase) and suppresses the production of TNFα, PGE2 and COX-2 in human monocytes and arachidonic acid in RAW 264.7 macrophages. Shown to exhibit antidiabetogenic properties in immunoinflammatory diabetic mouse model.

Specifications

Sinónimos

4,5-DIHYDRO-3-(4-HYDROXYPHENYL)-5-ISOXAZOLEACETIC ACID, METHYL ESTER; ISO-1 | 4,5-dihydro-3-(4-hydroxyphenyl)-5-isoxazoleacetic acid, methyl ester | Methyl 2-[3-(4-Hydroxyphenyl)-4,5-dihydroisoxazol-5-yl]acetate | SY245019 | CCG-266827 | AC-36089 | 4,5-Di

Especificaciones y pureza

Moligand™, ≥99%

Mecanismos bioquímicos y fisiológicos

Potent, cell-permeable MIF (migration inhibitory factor) antagonist (IC 50 = 25 μM). Targets catalytic pocket of MIF. Inhibits TNF release from macrophages.

Condiciones de almacenamiento de almacenamiento

Store at -20°C,Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

504763087

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763087

Sonrisas canónicas

COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O

IUPAC Name

methyl 2-[3-(4-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate

InChIKey

AIXMJTYHQHQJLU-UHFFFAOYSA-N

INCHI

1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3

Isómeros SMILES

COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O

Peso molecular

235.24

Reaxy-Rn

10343690

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10343690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Benzene and substituted derivatives Methyl esters Isoxazolines Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Isoxazoline - Methyl ester - Carboxylic acid ester - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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

Objetivos asociados (humanos)

MIF Tchem Macrophage migration inhibitory factor (979 Activities)

Discover Target: MIF

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

DU-145 (51482 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

PBMC (10003 Activities)

Explore this target

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

Objetivos asociados (no humanos)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in DMSO
• Sensibilidad: light、Moisture、heat sensitive
• Punto de fusión (°C): 112.0 - 116.0 °C
• Peso molecular: 235.240 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 68.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 308.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 478336-92-4, the molecular formula is C12H13NO4, and the molecular weight is 235.24 g/mol. InChIKey AIXMJTYHQHQJLU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.