7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid - ≥95% , CAS No.106551-79-5

CAS: 106551-79-5 Cat. No.: D348098 Molecular Weight: 235.24 EC Number: 887-206-1

GRADE & PURITY ≥95%

Synonyms

7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid | Z255150028 | CCG-202956 | EN300-71461 | BBL012917 | STK620999 | D73884 | VS-03589 | J-001608 | DTXSID30544124 | 7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylicaci

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

7, 7-dimethyl-2, 5-dioxo-1, 2, 5, 6, 7, 8-hexahydroquinoline-3-carboxylic acid | Z255150028 | CCG-202956 | EN300-71461 | BBL012917 | STK620999 | D73884 | VS-03589 | J-001608 | DTXSID30544124 | 7, 7-dimethyl-2, 5-dioxo-1, 2, 5, 6, 7, 8-hexahydroquinoline-3-carboxylicaci

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488198476
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198476
• Canonical Smiles: CC1(CC2=C(C=C(C(=O)N2)C(=O)O)C(=O)C1)C
• IUPAC Name: 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxylic acid
• InChIKey: MQRMDFYECNBBTG-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO4/c1-12(2)4-8-6(9(14)5-12)3-7(11(16)17)10(15)13-8/h3H,4-5H2,1-2H3,(H,13,15)(H,16,17)
• Isomeric SMILES: CC1(CC2=C(C=C(C(=O)N2)C(=O)O)C(=O)C1)C
• Molecular Weight: 235.24
• Reaxy-Rn: 4448981
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4448981&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Quinolones and derivatives Pyridinecarboxylic acids Aryl alkyl ketones Pyridinones Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Quinolone - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl alkyl ketone - Aryl ketone - Pyridinone - Pyridine - Heteroaromatic compound - Vinylogous amide - Ketone - Lactam - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 235.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 235.084 Da
• Monoisotopic Mass: 235.084 Da
• Topological Polar Surface Area: 83.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 497.000
• 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