L-838417-d9 - ≥98 atom% D,≥98% , CAS No.1213669-91-0

CAS: 1213669-91-0 Cat. No.: C412169 Formule: C₁₉H₁₉F₂N₇O Poids moléculaire: 408.45

QUALITÉ & PURETÉ ≥98 atom% D,≥98%

Synonyms

AKOS040745027 | HY-15831 | 3-(2,5-Difluorophenyl)-7-(1,1-di(methyl-d3)ethyl-2,2,2-d3)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-1,2,4-triazolo(4,3-b)pyridazine | L-838417 D9 | SB18783 | EX-A3170 | L-838417-d9 | 1,2,4-Triazolo(4,3-b)pyridazine, 3-(2,5-di

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

L-838417-d9 is the deuterium labeled L-838417. L-838417 is a subtype-selective GABAA positive allosteric modulator, acting as a partial agonist at α2, α3 and α5 subtypes

Spécifications

Synonymes

AKOS040745027 | HY-15831 | 3-(2,5-Difluorophenyl)-7-(1,1-di(methyl-d3)ethyl-2,2,2-d3)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-1,2,4-triazolo(4,3-b)pyridazine | L-838417 D9 | SB18783 | EX-A3170 | L-838417-d9 | 1,2,4-Triazolo(4,3-b)pyridazine, 3-(2,5-di

Spécifications et pureté

≥98 atom% D,≥98%

Mécanismes biochimiques et physiologiques

CTP354, also known as C-21191, is a novel deuterated subtype-selective GABA(A) modulator.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98 atom% D,≥98%

Noms et identifiants

Pubchem Sid

528765123

Sourires canoniques

CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F

IUPAC Name

3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

InChIKey

BQDUNOMMYOKHEP-GQALSZNTSA-N

INCHI

1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3/i1D3,2D3,3D3

Isomères SMILES

[2H]C([2H])([2H])C(C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]

Poids moléculaire

408.45

Reaxy-Rn

10200476

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10200476&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Triazolopyridazines Fluorobenzenes Alkyl aryl ethers Pyridazines and derivatives Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyridazine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Heteroaromatic compound - Azacycle - Ether - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• 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: 408.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 408.218 Da
• Monoisotopic Mass: 408.218 Da
• Topological Polar Surface Area: 83.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 565.000
• Isotope Atom Count: 9
• 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