Baricitinib phosphate - ≥98% , CAS No.1187595-84-1

CAS: 1187595-84-1 Cat. No.: B413326 分子式: C₁₆H₂₀N₇O₆PS 分子量: 469.41 EC番号: 112-584-5

グレード＆純度 ≥98%

Synonyms

AC-35322 | DTXSID30657980 | INCB-028050 phosphate | XIB47S8NNB | A892930 | Baricitinib phosphate salt | Baricitinib?Phosphate | C71598 | Baricitinib (phosphate) | [1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acet

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Baricitinib phosphate (INCB-028050, LY-3009104) is a selectiveJAK1andJAK2inhibitor with IC50 of 5.9 nM and 5.7 nM, ~70 and ~10-fold selective versus JAK3 and Tyk2, no inhibition to c-Met and Chk2. Baricitinib is found to reduce or interrupt the passage of the virus into target cells and is used in the treatment research for COVID-19.

Targets

JAK2 (Cell-free assay); JAK1 (Cell-free assay); TYK2 (Cell-free assay); JAK3 (Cell-free assay) 5.7 nM; 5.9 nM; 53 nM; >400 nM

仕様

同義語

AC-35322 | DTXSID30657980 | INCB-028050 phosphate | XIB47S8NNB | A892930 | Baricitinib phosphate salt | Baricitinib?Phosphate | C71598 | Baricitinib (phosphate) | [1-(Ethylsulfonyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl]acet

仕様と純度

≥98%

生化学的・生理学的メカニズム

Baricitinib phosphate (INCB-028050, LY-3009104) is a selective JAK1 and JAK2 inhibitor with IC50 of 5.9 nM and 5.7 nM, ~70 and ~10-fold selective versus JAK3 and Tyk2, no inhibition to c-Met and Chk2. Baricitinib is found to reduce or interrupt the passag

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%

名前と識別子

パブケム・シド

504770322

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770322

カノニカル・スマイル

CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O

IUPAC Name

2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;phosphoric acid

InChIKey

FBPOWTFFUBBKBB-UHFFFAOYSA-N

INCHI

1S/C16H17N7O2S.H3O4P/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14;1-5(2,3)4/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20);(H3,1,2,3,4)

異性体SMILES

CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O

分子量

469.41

Reaxy-Rn

19470057

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19470057&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Pyrimidines and pyrimidine derivatives Organosulfonamides Organic sulfonamides Organic phosphoric acids and derivatives Sulfonyls Pyrroles Pyrazoles Heteroaromatic compounds Azetidines Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrolo[2,3-d]pyrimidine - Organic phosphoric acid derivative - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Azole - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Pyrazole - Azetidine - Carbonitrile - Nitrile - Azacycle - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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

• 溶解度: Solubility (25°C) In vitro DMSO: 94 mg/mL (200.25 mM)
• 分子量: 469.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 469.093 Da
• Monoisotopic Mass: 469.093 Da
• Topological Polar Surface Area: 207.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 728.000
• 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: 2

XLogP3

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1187595-84-1, the molecular formula is C16H20N7O6PS, and the molecular weight is 469.41 g/mol. InChIKey FBPOWTFFUBBKBB-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.