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

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

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
    • 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: 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

Chemical and Physical Properties

• Molecular Weight: 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