RG 7152 , CAS No.107813-63-8

CAS: 107813-63-8 Cat. No.: R1006455 Formule: C₂₀H₁₉N₅O₂ Poids moléculaire: 361.400

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Type d'action

ANTAGONIST

Noms et identifiants

• Sourires canoniques: C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=CC(=C3)OCCCC4=NNN=N4
• IUPAC Name: 2-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
• InChIKey: XDPLTERFGJAMRU-UHFFFAOYSA-N
• INCHI: 1S/C20H19N5O2/c1-2-8-19-15(5-1)10-11-16(21-19)14-27-18-7-3-6-17(13-18)26-12-4-9-20-22-24-25-23-20/h1-3,5-8,10-11,13H,4,9,12,14H2,(H,22,23,24,25)
• Poids moléculaire: 361.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Pyridines and derivatives Tetrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Ether - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which 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

Propriétés chimiques et physiques

• Poids moléculaire: 361.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 361.154 Da
• Monoisotopic Mass: 361.154 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 441.000
• 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