11-(4-Methyl-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepin-2-ol - ≥99% , CAS No.156632-07-4

CAS: 156632-07-4 Cat. No.: M991715 PubChem CID: 10828627

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)O
• IUPAC Name: 6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepin-8-ol
• InChIKey: KBSRARKSRVWNEC-UHFFFAOYSA-N
• INCHI: 1S/C18H20N4O/c1-21-8-10-22(11-9-21)18-14-12-13(23)6-7-15(14)19-16-4-2-3-5-17(16)20-18/h2-7,12,19,23H,8-11H2,1H3
• Isómeros SMILES: CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(C=C4)O
• PubChem CID: 10828627

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzodiazepines
      • Subclass Dibenzodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzodiazepines
• Subclass: Dibenzodiazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzodiazepines
• Alternative Parents: 1,4-benzodiazepines N-methylpiperazines 1-hydroxy-2-unsubstituted benzenoids Primary aromatic amines Imidolactams Trialkylamines Secondary amines Propargyl-type 1,3-dipolar organic compounds Carboxamidines Azacyclic compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzodiazepine - 1,4-benzodiazepine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Imidolactam - Primary aromatic amine - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Amidine - Secondary amine - Organic 1,3-dipolar compound - Azacycle - Carboxylic acid amidine - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzodiazepines. These are compounds containing a dibenzodiazepine moiety, which consists of two benzene connected by diazepine 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: 308.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 308.164 Da
• Monoisotopic Mass: 308.164 Da
• Topological Polar Surface Area: 51.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 446.000
• 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