7-Acetylquinoline-3-carboxylic acid - ≥98% , CAS No.1956328-33-8

CAS: 1956328-33-8 Cat. No.: A1278529 Molecular Weight: 215.2 PubChem CID: 118997357

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC2=NC=C(C=C2C=C1)C(=O)O
• IUPAC Name: 7-acetylquinoline-3-carboxylic acid
• InChIKey: JORIAGSAUPSQET-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO3/c1-7(14)8-2-3-9-4-10(12(15)16)6-13-11(9)5-8/h2-6H,1H3,(H,15,16)
• Isomeric SMILES: CC(=O)C1=CC2=NC=C(C=C2C=C1)C(=O)O
• PubChem CID: 118997357
• Molecular Weight: 215.2

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: Pyridinecarboxylic acids Acetophenones Aryl alkyl ketones Methylpyridines Hydroxypyridines Heterocyclic fatty acids Branched fatty acids Unsaturated fatty acids Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Aldimines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Acetophenone - Aryl alkyl ketone - Aryl ketone - Methylpyridine - Hydroxypyridine - Heterocyclic fatty acid - Branched fatty acid - Fatty acyl - Fatty acid - Alpha-branched alpha,beta-unsaturated-ketone - Benzenoid - Unsaturated fatty acid - Pyridine - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Imine - 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: 215.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 215.058 Da
• Monoisotopic Mass: 215.058 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 303.000
• 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