1-((4-bromophenyl)amino)-3-(3,6-dichloro-9H-carbazol-9-yl)propan-2-ol , CAS No.331235-98-4

CAS: 331235-98-4 Cat. No.: B1256661 Molecular Weight: 464.2 EC Number: 104-422-7

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NCC(CN2C3=C(C=C(C=C3)Cl)C4=C2C=CC(=C4)Cl)O)Br
• IUPAC Name: 1-(4-bromoanilino)-3-(3,6-dichlorocarbazol-9-yl)propan-2-ol
• InChIKey: NDSIFUBZUKXXRP-UHFFFAOYSA-N
• INCHI: 1S/C21H17BrCl2N2O/c22-13-1-5-16(6-2-13)25-11-17(27)12-26-20-7-3-14(23)9-18(20)19-10-15(24)4-8-21(19)26/h1-10,17,25,27H,11-12H2
• Molecular Weight: 464.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Carbazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbazoles
• Alternative Parents: N-alkylindoles Indoles Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Substituted pyrroles Aryl bromides Aryl chlorides Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Organobromides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Carbazole - N-alkylindole - Indole - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Benzenoid - Substituted pyrrole - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Pyrrole - Secondary alcohol - 1,2-aminoalcohol - Azacycle - Secondary amine - Organobromide - Organohalogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Amine - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 464.200 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 461.99 Da
• Monoisotopic Mass: 461.99 Da
• Topological Polar Surface Area: 37.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 465.000
• 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