Diethyl (8-hydroxyquinolin-2-yl)malonate - ≥97% , CAS No.36018-63-0

CAS: 36018-63-0 Cat. No.: D1325147 PubChem CID: 2831989

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C(C1=NC2=C(C=CC=C2O)C=C1)C(=O)OCC
• IUPAC Name: diethyl 2-(8-hydroxyquinolin-2-yl)propanedioate
• InChIKey: SPCVJOAWSRWHGS-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO5/c1-3-21-15(19)13(16(20)22-4-2)11-9-8-10-6-5-7-12(18)14(10)17-11/h5-9,13,18H,3-4H2,1-2H3
• Isomeri SMILES: CCOC(=O)C(C1=NC2=C(C=CC=C2O)C=C1)C(=O)OCC
• PubChem CID: 2831989

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinolines
• Alternative Parents: 8-hydroxyquinolines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Pyridines and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinoline - 8-hydroxyquinoline - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Dicarboxylic acid or derivatives - Pyridine - 1,3-dicarbonyl compound - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as hydroxyquinolines. These are compounds containing a quinoline moiety bearing a hydroxyl 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

Proprietà chimiche e fisiche

• Peso molecolare: 303.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 303.111 Da
• Monoisotopic Mass: 303.111 Da
• Topological Polar Surface Area: 85.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 382.000
• 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