2-(4-Bromo-phenyl)-quinoline-4-carboxylic acid - ≥95% , CAS No.103914-52-9

CAS: 103914-52-9 Cat. No.: B178970 Molecular Weight: 328.2 EC Number: 117-784-6

GRADE & PURITY ≥95%

Synonyms

2-(4-bromophenyl)quinoline-4-carboxylic acid|103914-52-9|2-(4-Bromo-phenyl)-quinoline-4-carboxylic acid|CHEMBL440534|MFCD00160560|NeomycinsulphateB|NSC25669|2-(4-bromophenyl)-4-quinolinecarboxylic acid|4-Quinolinecarboxylic acid, 2-(4-bromophenyl)-|Oprea1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-(4-bromophenyl)quinoline-4-carboxylic acid | 103914-52-9 | 2-(4-Bromo-phenyl)-quinoline-4-carboxylic acid | CHEMBL440534 | MFCD00160560 | NeomycinsulphateB | NSC25669 | 2-(4-bromophenyl)-4-quinolinecarboxylic acid | 4-Quinolinecarboxylic acid, 2-(4-bromophenyl)- | Oprea1

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O
• IUPAC Name: 2-(4-bromophenyl)quinoline-4-carboxylic acid
• InChIKey: JEUYPXDMAWIMOG-UHFFFAOYSA-N
• INCHI: 1S/C16H10BrNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O
• Molecular Weight: 328.2
• Reaxy-Rn: 222543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=222543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxylic acids Phenylpyridines Pyridinecarboxylic acids Bromobenzenes Aryl bromides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxylic acid - 2-phenylpyridine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

Associated Targets(non-human)

PRS Prolyl-tRNA synthetase (32 Activities)

Discover Target: PRS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 328.160 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 326.989 Da
• Monoisotopic Mass: 326.989 Da
• Topological Polar Surface Area: 50.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 354.000
• 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