B I09 - ≥98%(HPLC) , CAS No.1607803-67-7

CAS: 1607803-67-7 Cat. No.: B287381 分子式: C₁₆H₁₇NO₅ 分子量: 303.31

GRADE & PURITY ≥98%(HPLC)

Synonyms

7-(1,3-Dioxan-2-yl)-1,2,3,4-tetrahydro-8-hydroxy-5H-[1]benzopyrano[3,4-c]pyridin-5-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

7-(1,3-Dioxan-2-yl)-1,2,3,4-tetrahydro-8-hydroxy-5H-[1]benzopyrano[3,4-c]pyridin-5-one

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

IRE-1 RNase inhibitor (IC50= 1.23μM). Inhibits IRE-1/XBP1 pathway. Cell permeable. Inhibits growth of human chronic lymphocytic leukemia (CLL) cellsin vitroand promotes CLL regression in a mouse model.

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。

アクションタイプ

INHIBITOR

純度

≥98%(HPLC)

名前と識別子

カノニカル・スマイル

C1COC(OC1)C2=C(C=CC3=C2OC(=O)C4=C3CCNC4)O

IUPAC Name

7-(1,3-dioxan-2-yl)-8-hydroxy-1,2,3,4-tetrahydrochromeno[3,4-c]pyridin-5-one

InChIKey

UYYMWNUDIOPESF-UHFFFAOYSA-N

INCHI

1S/C16H17NO5/c18-12-3-2-10-9-4-5-17-8-11(9)15(19)22-14(10)13(12)16-20-6-1-7-21-16/h2-3,16-18H,1,4-8H2

異性体SMILES

C1COC(OC1)C2=C(C=CC3=C2OC(=O)C4=C3CCNC4)O

分子量

303.31

Reaxy-Rn

26918196

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26918196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromenopyridines
• Alternative Parents: Coumarins and derivatives Pyranones and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids 1,3-dioxanes Heteroaromatic compounds Lactones Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromenopyridine - Coumarin - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aralkylamine - Meta-dioxane - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Acetal - Secondary aliphatic amine - Oxacycle - Secondary amine - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.
• 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 15.17, Max Conc. mM: 50
• 分子量: 303.310 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 303.111 Da
• Monoisotopic Mass: 303.111 Da
• Topological Polar Surface Area: 77.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 485.000
• 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