1-(3,6-Dibromo-carbazol-9-yl)-3-(2,4-dimethoxy-phenylamino)-propan-2-ol , CAS No.312636-23-0

CAS: 312636-23-0 Cat. No.: D951304 Peso molecular: 534.200 Número EC: 152-459-2

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC(=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O)OC
• IUPAC Name: 1-(3,6-dibromocarbazol-9-yl)-3-(2,4-dimethoxyanilino)propan-2-ol
• InChIKey: ZPAZLWLHKYMVKG-UHFFFAOYSA-N
• INCHI: 1S/C23H22Br2N2O3/c1-29-17-5-6-20(23(11-17)30-2)26-12-16(28)13-27-21-7-3-14(24)9-18(21)19-10-15(25)4-8-22(19)27/h3-11,16,26,28H,12-13H2,1-2H3
• Peso molecular: 534.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Carbazoles Dimethoxybenzenes N-alkylindoles Aminophenyl ethers Indoles Methoxyanilines Anisoles Phenylalkylamines Phenoxy compounds Alkyl aryl ethers Secondary alkylarylamines Aryl bromides Substituted pyrroles Heteroaromatic compounds Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polybrominated biphenyl - Carbazole - N-alkylindole - M-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Indole - Indole or derivatives - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Phenylalkylamine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Substituted pyrrole - Aryl bromide - Aryl halide - Pyrrole - Heteroaromatic compound - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Azacycle - Organoheterocyclic compound - Ether - Alcohol - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organobromide - Organic nitrogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 534.200 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 533.998 Da
• Monoisotopic Mass: 532 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 531.000
• 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