CID 797718 - 10mM in DMSO , CAS No.370586-05-3

CAS: 370586-05-3 Cat. No.: C423661 Formula: C₁₂H₁₁NO₃ Molecular Weight: 217.22

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

CID 797718 CID 797718 is a potential PKD binding agent.

Specifications

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

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

CID 797718 is a potential PKD binding agent.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

528763739

Canonical Smiles

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

Isomeric SMILES

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

Molecular Weight

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
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• 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

Chemical and Physical Properties

• Molecular Weight: 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