BO-0742 , CAS No.774234-08-1

CAS: 774234-08-1 Cat. No.: B1237132 Peso molecular: 484.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC(=CC(=C4)CO)OCCN(CCCl)CCCl
• IUPAC Name: [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol
• InChIKey: SRZKWNZALGFBCW-UHFFFAOYSA-N
• INCHI: 1S/C26H27Cl2N3O2/c27-9-11-31(12-10-28)13-14-33-21-16-19(18-32)15-20(17-21)29-26-22-5-1-3-7-24(22)30-25-8-4-2-6-23(25)26/h1-8,15-17,32H,9-14,18H2,(H,29,30)
• Peso molecular: 484.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Benzoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Benzoquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Acridines
• Alternative Parents: 4-aminoquinolines Aminophenyl ethers Aniline and substituted anilines Benzyl alcohols Phenoxy compounds Nitrogen mustard compounds Alkyl aryl ethers Aminopyridines and derivatives Primary aromatic amines Heteroaromatic compounds Trialkylamines Azacyclic compounds Secondary amines Primary alcohols Aromatic alcohols Alkyl chlorides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acridine - 4-aminoquinoline - Aminoquinoline - Aminophenyl ether - Phenoxy compound - Benzyl alcohol - Aniline or substituted anilines - Nitrogen mustard - Phenol ether - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Benzenoid - Primary aromatic amine - Pyridine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Azacycle - Ether - Organic oxygen compound - Organohalogen compound - Alcohol - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl chloride - Aromatic alcohol - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.
• 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: 484.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 483.148 Da
• Monoisotopic Mass: 483.148 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 544.000
• 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