S 07662 - ≥98%(HPLC) , CAS No.883226-64-0

CAS: 883226-64-0 Cat. No.: S288694 Fórmula: C₁₆H₁₆N₂O₂S Peso molecular: 300.38 PubChem CID: 2732040

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(2-Methyl-3-benzofuranyl)methyl]-N'-(2-thienylmethyl)urea

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

N-[(2-Methyl-3-benzofuranyl)methyl]-N'-(2-thienylmethyl)urea

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inverse agonist of the constitutive androstane receptor (CAR). Inhibits CAR activity via recruitment of nuclear receptor co-repressor (NCoR). SuppressesCITCO-induced CYP2B6 gene expression in human primary hepatocytes.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=CC=CC=C2O1)CNC(=O)NCC3=CC=CS3
• IUPAC Name: 1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
• InChIKey: UITFWLJMEZPXOF-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O2S/c1-11-14(13-6-2-3-7-15(13)20-11)10-18-16(19)17-9-12-5-4-8-21-12/h2-8H,9-10H2,1H3,(H2,17,18,19)
• Isómeros SMILES: CC1=C(C2=CC=CC=C2O1)CNC(=O)NCC3=CC=CS3
• PubChem CID: 2732040
• Peso molecular: 300.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofurans
• Alternative Parents: Benzenoids Thiophenes Heteroaromatic compounds Furans Ureas Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuran - Benzenoid - Furan - Thiophene - Heteroaromatic compound - Carbonic acid derivative - Urea - Oxacycle - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
• 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 (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 30.04, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 15.02, Max Conc. mM: 50
• Peso molecular: 300.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 300.093 Da
• Monoisotopic Mass: 300.093 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 366.000
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 883226-64-0, the molecular formula is C??H??N?O?S, and the molecular weight is 300.38 g/mol. InChIKey UITFWLJMEZPXOF-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.