1-(3,6-dibromo-9H-carbazol-9-yl)-3-[(4-methylphenyl)amino]propan-2-ol , CAS No.331235-97-3

CAS: 331235-97-3 Cat. No.: D928656 Molecular Weight: 488.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O
• IUPAC Name: 1-(3,6-dibromocarbazol-9-yl)-3-(4-methylanilino)propan-2-ol
• InChIKey: STCDAYNMFWTFHH-UHFFFAOYSA-N
• INCHI: 1S/C22H20Br2N2O/c1-14-2-6-17(7-3-14)25-12-18(27)13-26-21-8-4-15(23)10-19(21)20-11-16(24)5-9-22(20)26/h2-11,18,25,27H,12-13H2,1H3
• Molecular Weight: 488.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Carbazoles N-alkylindoles Indoles Aminotoluenes Aniline and substituted anilines Phenylalkylamines Secondary alkylarylamines Substituted pyrroles Aryl bromides Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Organobromides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polybrominated biphenyl - Carbazole - N-alkylindole - Indole - Indole or derivatives - Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Toluene - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Substituted pyrrole - Heteroaromatic compound - Pyrrole - 1,2-aminoalcohol - Secondary alcohol - Azacycle - Organoheterocyclic compound - Secondary amine - Organobromide - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
• 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: 488.200 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 487.992 Da
• Monoisotopic Mass: 485.994 Da
• Topological Polar Surface Area: 37.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 459.000
• 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