SMT022357 - Moligand™ , CAS No.S613636

CAS: S613636 Cat. No.: S613636 PubChem CID: 154699444

GRADE & PURITY Moligand™

Synonyms

(±)-4;(±)-SMT022357;compound 4 [Babbs et al., 2020]

Storage

Room temperature

Specifications

Synonyms

(±)-4;(±)-SMT022357;compound 4 [Babbs et al., 2020]

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CCP(=O)(c1ccc2c(c1)nc(o2)c1cccc(c1)C(F)(F)F)OC
• InChIKey: GIJPBJLOHMBSSM-UHFFFAOYSA-N
• INCHI: 1S/C17H15F3NO3P/c1-3-25(22,23-2)13-7-8-15-14(10-13)21-16(24-15)11-5-4-6-12(9-11)17(18,19)20/h4-10H,3H2,1-2H3
• Isomeric SMILES: CCP(=O)(C1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)C(F)(F)F)OC
• PubChem CID: 154699444

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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)

HepG2 (196354 Activities)

Explore this target

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

UTRN Tchem Utrophin (89 Activities)

Discover Target: UTRN

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

Mechanisms of Action

Frequently Asked Questions

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 room temperature.

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

The CAS Number is S613636. InChIKey GIJPBJLOHMBSSM-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.