7-((3-Nitrophenyl)(thiazol-2-ylamino)methyl)quinolin-8-ol , CAS No.315240-21-2

CAS: 315240-21-2 Cat. No.: N1240313 Peso molecular: 378.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])C(C2=C(C3=C(C=CC=N3)C=C2)O)NC4=NC=CS4
• IUPAC Name: 7-[(3-nitrophenyl)-(1,3-thiazol-2-ylamino)methyl]quinolin-8-ol
• InChIKey: SBJMCERUBAHADF-UHFFFAOYSA-N
• INCHI: 1S/C19H14N4O3S/c24-18-15(7-6-12-4-2-8-20-17(12)18)16(22-19-21-9-10-27-19)13-3-1-5-14(11-13)23(25)26/h1-11,16,24H,(H,21,22)
• Peso molecular: 378.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass 8-hydroxyquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: 8-hydroxyquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: 8-hydroxyquinolines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds 1-hydroxy-4-unsubstituted benzenoids Pyridines and derivatives 2-amino-1,3-thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organooxygen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 8-hydroxyquinoline - Nitrobenzene - Nitroaromatic compound - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 8-hydroxyquinolines. These are compounds containing a quinoline moiety, which carries a hydroxy group at the 8-position. Quinoline consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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

Propiedades químicas y físicas

• Peso molecular: 378.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 378.079 Da
• Monoisotopic Mass: 378.079 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 520.000
• 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