Dembrexine hydrochloride - ≥95% , CAS No.52702-51-9

CAS: 52702-51-9 Cat. No.: D1258330 Molecular Weight: 415.55 EC Number: 835-276-9

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)O)O.Cl
• IUPAC Name: 2,4-dibromo-6-[[(4-hydroxycyclohexyl)amino]methyl]phenol;hydrochloride
• InChIKey: BGRWLVRJIPTKQW-UHFFFAOYSA-N
• INCHI: 1S/C13H17Br2NO2.ClH/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(17)4-2-10;/h5-6,10-11,16-18H,1-4,7H2;1H
• Molecular Weight: 415.55

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: O-bromophenols Cyclohexanols Bromobenzenes Cyclic alcohols and derivatives Vinyl bromides Dialkylamines Bromoalkenes Organopnictogen compounds Organobromides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-bromophenol - 2-bromophenol - Halobenzene - Cyclohexanol - Bromobenzene - Monocyclic benzene moiety - Cyclic alcohol - Secondary alcohol - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the 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: 415.550 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 414.937 Da
• Monoisotopic Mass: 412.939 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 259.000
• 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: 2

XLogP3