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

CAS: 1607803-67-7 Cat. No.: B287381 Fórmula: C₁₆H₁₇NO₅ Peso molecular: 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

Sinónimos

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

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

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.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥98%(HPLC)

Nomes e identificadores

Sorrisos canónicos

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

SMILES isoméricas

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

Peso molecular

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
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 15.17, Max Conc. mM: 50
• Peso molecular: 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