Methyl 6-hydroxy-2-methoxy-7，8-dihydroquinoline-5-carboxylate - ≥95% , CAS No.120686-00-2

CAS: 120686-00-2 Cat. No.: M733855 Molecular Weight: 235.24 PubChem CID: 54696199

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=NC2=C(C=C1)C(=C(CC2)O)C(=O)OC
• IUPAC Name: methyl 6-hydroxy-2-methoxy-7,8-dihydroquinoline-5-carboxylate
• InChIKey: OPTRBDFGSOAYQF-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4/c1-16-10-6-3-7-8(13-10)4-5-9(14)11(7)12(15)17-2/h3,6,14H,4-5H2,1-2H3
• Isomeric SMILES: COC1=NC2=C(C=C1)C(=C(CC2)O)C(=O)OC
• PubChem CID: 54696199
• Molecular Weight: 235.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinolines
• Alternative Parents: Hydroquinolines Alkyl aryl ethers Pyridines and derivatives Vinylogous acids Methyl esters Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Enols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyquinoline - Dihydroquinoline - Alkyl aryl ether - Pyridine - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Enol - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 235.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 339.000
• 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