amiselimod - Moligand™ , CAS No.942399-20-4

CAS: 942399-20-4 Cat. No.: A607616 PubChem CID: 16129483

GRADE & PURITY Moligand™

Synonyms

16beta-(Acetyloxy)-3beta-((2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyl)oxy)-14-hydroxycard-20-(22)-enolide | Example 1 [US20090137530] | Amiselimod(MT-1303) free base | JVCPIJKPAKAIIP-UHFFFAOYSA-N | D10905 | EX-A1427 | MT-1303 FREE BASE | SCHEMBL246368

Storage

Room temperature

Specifications

Synonymes

16beta-(Acetyloxy)-3beta-((2,6-dideoxy-3-O-methyl-L-arabino-hexopyranosyl)oxy)-14-hydroxycard-20-(22)-enolide | Example 1 [US20090137530] | Amiselimod(MT-1303) free base | JVCPIJKPAKAIIP-UHFFFAOYSA-N | D10905 | EX-A1427 | MT-1303 FREE BASE | SCHEMBL246368

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Noms et identifiants

• Sourires canoniques: CCCCCCCOc1ccc(cc1C(F)(F)F)CCC(CO)(CO)N
• IUPAC Name: 2-amino-2-[2-[4-heptoxy-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
• InChIKey: JVCPIJKPAKAIIP-UHFFFAOYSA-N
• INCHI: 1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3
• Isomères SMILES: CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F
• PubChem CID: 16129483

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers 1,2-aminoalcohols Primary alcohols Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - 1,2-aminoalcohol - Ether - Organic nitrogen compound - Primary alcohol - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Alcohol - Aromatic homomonocyclic 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

Propriétés chimiques et physiques

• Poids moléculaire: 377.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 12
• Exact Mass: 377.218 Da
• Monoisotopic Mass: 377.218 Da
• Topological Polar Surface Area: 75.700 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 376.000
• 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

Foire aux 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 942399-20-4. InChIKey JVCPIJKPAKAIIP-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.