6-Ethoxy-2-hydroxyquinoline-3-carbaldehyde - Reagent grade , CAS No.433975-12-3

CAS: 433975-12-3 Cat. No.: E479078 分子式: C₁₂H₁₁NO₃ 分子量: 217.22

GRADE & PURITY Reagent Grade

Synonyms

6-Ethoxy-2-hydroxyquinoline-3-carbaldehyde, AldrichCPR | Oprea1_273979 | SCHEMBL16764529 | 6-ethoxy-2-oxo-1H-quinoline-3-carbaldehyde | BS-38081 | Oprea1_518256 | UPCMLD0ENAT5507612:001 | AKOS004117327 | MFCD03198074 | AKOS001209400 | DTXSID40354998 | 6-E

Storage

Room temperature

Specifications

同義語

6-Ethoxy-2-hydroxyquinoline-3-carbaldehyde, AldrichCPR | Oprea1_273979 | SCHEMBL16764529 | 6-ethoxy-2-oxo-1H-quinoline-3-carbaldehyde | BS-38081 | Oprea1_518256 | UPCMLD0ENAT5507612:001 | AKOS004117327 | MFCD03198074 | AKOS001209400 | DTXSID40354998 | 6-E

仕様と純度

Reagent grade

法的情報

Product of ChemBridge Corp.

保管条件

Room temperature

等級

Reagent Grade

名前と識別子

• カノニカル・スマイル: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)C=O
• IUPAC Name: 6-ethoxy-2-oxo-1H-quinoline-3-carbaldehyde
• InChIKey: YBQASFHARVIYGE-UHFFFAOYSA-N
• INCHI: 1S/C12H11NO3/c1-2-16-10-3-4-11-8(6-10)5-9(7-14)12(15)13-11/h3-7H,2H2,1H3,(H,13,15)
• 異性体SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)C=O
• WGKドイツ: 3
• 分子量: 217.22
• Reaxy-Rn: 53259943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53259943&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Pyridine carboxaldehydes Pyridinones Aryl-aldehydes Alkyl aryl ethers Benzenoids Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - 3-pyridine carboxaldehyde - Alkyl aryl ether - Pyridinone - Aryl-aldehyde - Benzenoid - Pyridine - Vinylogous amide - Heteroaromatic compound - Lactam - Azacycle - Ether - Aldehyde - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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

化学的性質と物理的性質

• 分子量: 217.220 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 217.074 Da
• Monoisotopic Mass: 217.074 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 324.000
• 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