PIN1阻害剤API-1 - ≥97% , CAS No.680622-70-2

CAS: 680622-70-2 Cat. No.: O338366 分子式: C₁₅H₁₃F₃N₆O₂ 分子量: 366.3

グレード＆純度 ≥97%

Synonyms

N-［4-（2-アミノ-9H-プリン-6-イルオキシメチル）-ベンジル］-2，2，2-トリフルオロアセトアミド｜（4-（（5，6-ジフェニルピラジン-2-イル）（イソプロピル）アミノ）ブトキシ）酢酸｜O6-［4-（トリフルオロアセトアミドメチル）ベンジル］グアニン

Storage

2～8℃で保存

Shipped In

濡れた氷

仕様

同義語

N-［4-（2-アミノ-9H-プリン-6-イルオキシメチル）-ベンジル］-2，2，2-トリフルオロアセトアミド｜（4-（（5，6-ジフェニルピラジン-2-イル）（イソプロピル）アミノ）ブトキシ）酢酸｜O6-［4-（トリフルオロアセトアミドメチル）ベンジル］グアニン

仕様と純度

≥97%

保管条件

2～8℃で保存

入荷

濡れた氷

純度

≥97%

名前と識別子

パブケム・シド

504770111

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770111

カノニカル・スマイル

C1=CC(=CC=C1CNC(=O)C(F)(F)F)COC2=NC(=NC3=C2NC=N3)N

IUPAC Name

N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

InChIKey

AQFWAWXGBQPBIA-UHFFFAOYSA-N

INCHI

1S/C15H13F3N6O2/c16-15(17,18)13(25)20-5-8-1-3-9(4-2-8)6-26-12-10-11(22-7-21-10)23-14(19)24-12/h1-4,7H,5-6H2,(H,20,25)(H3,19,21,22,23,24)

異性体SMILES

C1=CC(=CC=C1CNC(=O)C(F)(F)F)COC2=NC(=NC3=C2NC=N3)N

分子量

366.3

Reaxy-Rn

22847109

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22847109&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: Aminopyrimidines and derivatives Alkyl aryl ethers Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hypoxanthine - Alkyl aryl ether - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Primary amine - Hydrocarbon derivative - Alkyl fluoride - Organohalogen compound - Organofluoride - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Amine - Alkyl halide - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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: Soluble in Dimethyl Sulfoxide
• 融点（°C）: 208-211° C
• 分子量: 366.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 366.105 Da
• Monoisotopic Mass: 366.105 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 486.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. 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 680622-70-2, the molecular formula is C15H13F3N6O2, and the molecular weight is 366.3 g/mol. InChIKey AQFWAWXGBQPBIA-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.