CID 797718 - ≥98% , CAS No.370586-05-3

CAS: 370586-05-3 Cat. No.: C412235 Fórmula: C₁₂H₁₁NO₃ Peso molecular: 217.22

GRADE & PURITY ≥98%

Synonyms

SR-01000501002-1 | 9-Hydroxy-3,4-dihydro-1H-chromeno[3,4-b]pyridin-5(2H)-one | 5-oxo-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-4-ium-9-olate | 9-HYDROXY-1H,2H,3H,4H-CHROMENO[3,4-B]PYRIDIN-5-ONE | 9-HYDROXY-1H,2H,3H,4H,5H-CHROMENO[3,4-B]PYRIDIN-5-ONE | BDBM

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

CID 797718 CID 797718 is a potential PKD binding agent.

Specifications

Sinónimos

SR-01000501002-1 | 9-Hydroxy-3,4-dihydro-1H-chromeno[3,4-b]pyridin-5(2H)-one | 5-oxo-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-4-ium-9-olate | 9-HYDROXY-1H,2H,3H,4H-CHROMENO[3,4-B]PYRIDIN-5-ONE | 9-HYDROXY-1H,2H,3H,4H,5H-CHROMENO[3,4-B]PYRIDIN-5-ONE | BDBM

Especificações e pureza

≥98%

Mecanismos bioquímicos e fisiológicos

CID 797718 is a potential PKD binding agent.

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%

Nomes e identificadores

Pubchem Sid

504760172

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760172

Sorrisos canónicos

C1CC2=C(C(=O)OC3=C2C=C(C=C3)O)NC1

IUPAC Name

9-hydroxy-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one

InChIKey

VDZXTSOINJESSP-UHFFFAOYSA-N

INCHI

1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-11(8)12(15)16-10/h3-4,6,13-14H,1-2,5H2

SMILES isoméricas

C1CC2=C(C(=O)OC3=C2C=C(C=C3)O)NC1

Peso molecular

217.22

Reaxy-Rn

9134421

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9134421&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 Secondary alkylarylamines Pyranones and derivatives Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromenopyridine - Coumarin - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Aralkylamine - Secondary aliphatic/aromatic amine - Pyran - Benzenoid - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro
• Peso molecular: 217.220 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 350.000
• 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