Buquinolate , CAS No.5486-03-3

CAS: 5486-03-3 Cat. No.: B1066509 分子式: C₂₀H₂₇NO₅ 分子量: 361.400 EC番号: 226-814-8

Storage

Room temperature

Specifications

保管条件

Room temperature

アクションタイプ

INHIBITOR

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC(C)C)OCC(C)C
• IUPAC Name: ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1H-quinoline-3-carboxylate
• InChIKey: LVVXOXRUTDAKFE-UHFFFAOYSA-N
• INCHI: 1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)
• 分子量: 361.400

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 Pyridinecarboxylic acids Alkyl aryl ethers Benzenoids Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 361.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 361.189 Da
• Monoisotopic Mass: 361.189 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 528.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5486-03-3, the molecular formula is C20H27NO5, and the molecular weight is 361.400 g/mol. InChIKey LVVXOXRUTDAKFE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.