1-(4-Benzyl-piperazin-1-yl)-3-carbazol-9-yl-propan-2-ol , CAS No.300837-66-5

CAS: 300837-66-5 Cat. No.: B1007188 Peso molecular: 399.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CC2=CC=CC=C2)CC(CN3C4=CC=CC=C4C5=CC=CC=C53)O
• IUPAC Name: 1-(4-benzylpiperazin-1-yl)-3-carbazol-9-ylpropan-2-ol
• InChIKey: XKOVUBDUNUHXSO-UHFFFAOYSA-N
• INCHI: 1S/C26H29N3O/c30-22(19-28-16-14-27(15-17-28)18-21-8-2-1-3-9-21)20-29-25-12-6-4-10-23(25)24-11-5-7-13-26(24)29/h1-13,22,30H,14-20H2
• Peso molecular: 399.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Carbazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles Indoles Phenylmethylamines Benzylamines N-alkylpiperazines Aralkylamines Substituted pyrroles Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Benzylamine - Phenylmethylamine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - 1,2-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Alcohol - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene 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: 399.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 399.231 Da
• Monoisotopic Mass: 399.231 Da
• Topological Polar Surface Area: 31.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 506.000
• 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