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

CAS: 1607803-67-7 Cat. No.: B287381 Formula: C₁₆H₁₇NO₅ Peso molecolare: 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

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Specifications

Sinonimi

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

Specifiche e purezza

≥98% (HPLC)

Meccanismi biochimici e fisiologici

Inibitore della RNasi IRE-1 (IC50= 1,23μM). Inibisce la via IRE-1/XBP1. Permeabile alle cellule. Inibisce la crescita di cellule di leucemia linfatica cronica umana (CLL) in vitro e promuove la regressione della CLL in un modello murino.

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Tipo di azione

INHIBITOR

Purezza

≥98%(HPLC)

Nomi e identificatori

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 15.17, Max Conc. mM: 50
• Peso molecolare: 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