6-Bromo-4-hydroxyquinoline-3-carboxylic acid - ≥96% , CAS No.98948-95-9

CAS: 98948-95-9 Cat. No.: B139513 Molecular Weight: 268.06 EC Number: 804-515-9

GRADE & PURITY ≥96%

Synonyms

6-Bromo-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid, AldrichCPR | AKOS000273413 | SY101749 | EN300-56471 | MFCD01569278 | A845930 | CCG-105910 | GIUZUAUCCUFVKW-UHFFFAOYSA-N | BP-20486 | 6-bromanyl-4-oxidanylidene-1H-quinoline-3-carboxylic acid | 6-bromo-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

6-Bromo-4-oxo-1, 4-dihydro-3-quinolinecarboxylic acid, AldrichCPR | AKOS000273413 | SY101749 | EN300-56471 | MFCD01569278 | A845930 | CCG-105910 | GIUZUAUCCUFVKW-UHFFFAOYSA-N | BP-20486 | 6-bromanyl-4-oxidanylidene-1H-quinoline-3-carboxylic acid | 6-bromo-

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488191162
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191162
• Canonical Smiles: C1=CC2=C(C=C1Br)C(=O)C(=CN2)C(=O)O
• IUPAC Name: 6-bromo-4-oxo-1H-quinoline-3-carboxylic acid
• InChIKey: GIUZUAUCCUFVKW-UHFFFAOYSA-N
• INCHI: 1S/C10H6BrNO3/c11-5-1-2-8-6(3-5)9(13)7(4-12-8)10(14)15/h1-4H,(H,12,13)(H,14,15)
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=O)C(=CN2)C(=O)O
• Molecular Weight: 268.06
• Reaxy-Rn: 10668953
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10668953&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: Haloquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Aryl bromides Benzenoids Heteroaromatic compounds Vinylogous amides Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Dihydroquinolone - Haloquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Benzenoid - Aryl halide - Pyridine - Aryl bromide - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Organobromide - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - 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

• Solubility: Slightly soluble in water.
• Molecular Weight: 268.060 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 266.953 Da
• Monoisotopic Mass: 266.953 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 340.000
• 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