1,4-Dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid - ≥95% , CAS No.1114822-70-6

CAS: 1114822-70-6 Cat. No.: D975342 Molecular Weight: 219.23 PubChem CID: 42960578

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1(CC(=O)N(C2=CC=CC=C21)C)C(=O)O
• IUPAC Name: 1,4-dimethyl-2-oxo-3H-quinoline-4-carboxylic acid
• InChIKey: DTFVOKBVVXNWCP-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO3/c1-12(11(15)16)7-10(14)13(2)9-6-4-3-5-8(9)12/h3-6H,7H2,1-2H3,(H,15,16)
• Isomeric SMILES: CC1(CC(=O)N(C2=CC=CC=C21)C)C(=O)O
• PubChem CID: 42960578
• Molecular Weight: 219.23

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: Hydroquinolones Hydroquinolines Benzenoids Tertiary carboxylic acid amides Tertiary amines Lactams Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-4-carboxylic acid - Tetrahydroquinolone - Quinolone - Tetrahydroquinoline - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Amino acid - Lactam - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - 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

Chemical and Physical Properties

• Molecular Weight: 219.240 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 219.09 Da
• Monoisotopic Mass: 219.09 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 328.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1