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

CAS: 1607803-67-7 Cat. No.: B287381 분자식: C₁₆H₁₇NO₅ 분자량: 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

동의어

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

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

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.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 15.17, Max Conc. mM: 50
• 분자량: 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