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

CAS: 1607803-67-7 Cat. No.: B287381 Formule: C₁₆H₁₇NO₅ Poids moléculaire: 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

Synonymes

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

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

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.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%(HPLC)

Noms et identifiants

Sourires canoniques

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

Isomères SMILES

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

Poids moléculaire

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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 15.17, Max Conc. mM: 50
• Poids moléculaire: 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