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

CAS: 1213669-91-0 Cat. No.: C412169 分子式: C₁₉H₁₉F₂N₇O 分子量: 408.45

GRADE & PURITY ≥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

概要

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

Specifications

同義語

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

仕様と純度

≥98 atom% D,≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98 atom% D,≥98%

名前と識別子

パブケム・シド

528765123

カノニカル・スマイル

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

異性体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]

分子量

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
    • 分類 Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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