6-Amino[1,3]dioxolo[4,5-g]quinoline-7-carboxamide - ≥97% , CAS No.55149-47-8

CAS: 55149-47-8 Cat. No.: A1337260 Molecular Weight: 231.21

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1OC2=CC3=CC(=C(N=C3C=C2O1)N)C(=O)N
• IUPAC Name: 6-amino-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
• InChIKey: WJSOYUGCRXNGND-UHFFFAOYSA-N
• INCHI: 1S/C11H9N3O3/c12-10-6(11(13)15)1-5-2-8-9(17-4-16-8)3-7(5)14-10/h1-3H,4H2,(H2,12,14)(H2,13,15)
• Molecular Weight: 231.21

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Aminoquinolines and derivatives Pyridinecarboxylic acids and derivatives Benzodioxoles Aminopyridines and derivatives Primary aromatic amines Imidolactams Benzenoids Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Acetals Oxacyclic compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Aminoquinoline - Benzodioxole - Pyridine carboxylic acid or derivatives - Aminopyridine - Primary aromatic amine - Pyridine - Benzenoid - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Primary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Acetal - Carboxylic acid derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Primary amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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: 231.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 231.064 Da
• Monoisotopic Mass: 231.064 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 325.000
• 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