BAY-Y-3118 free base - ≥99% , CAS No.151213-16-0

CAS: 151213-16-0 Cat. No.: B1049831 PubChem CID: 119375

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1CC2CN(CC2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F
• IUPAC Name: 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• InChIKey: VRXORHRXNRJZCQ-ZUZCIYMTSA-N
• INCHI: 1S/C20H21ClFN3O3/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1
• Isómeros SMILES: C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F
• CAS alternativo: 151213-51-3,151213-16-0
• PubChem CID: 119375

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Fluoroquinolones Aminoquinolines and derivatives Chloroquinolines Hydroquinolones Hydroquinolines Pyrrolopyridines Pyridinecarboxylic acids Dialkylarylamines Piperidines Aryl chlorides Aryl fluorides Benzenoids Vinylogous amides Pyrrolidines Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Dialkylamines Organic oxides Organopnictogen compounds Organooxygen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - Aminoquinoline - Haloquinoline - Dihydroquinolone - Chloroquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aryl halide - Aryl fluoride - Aryl chloride - Piperidine - Pyridine - Benzenoid - Pyrrolidine - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Amino acid - Tertiary amine - Secondary aliphatic amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 405.800 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 405.126 Da
• Monoisotopic Mass: 405.126 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 715.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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