3-Bromo-4，5-dihydroxybenzaldehyde - ≥95% , CAS No.16414-34-9

CAS: 16414-34-9 Cat. No.: B694896 Molecular Weight: 217.03 EC Number: 240-463-8

GRADE & PURITY ≥95%

Synonyms

3,4-Dihydroxy-5-bromobenzaldehyde | Bromoprotocatechualdehyde | NSC 139675

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3, 4-Dihydroxy-5-bromobenzaldehyde | Bromoprotocatechualdehyde | NSC 139675

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1O)O)Br)C=O
• IUPAC Name: 3-bromo-4,5-dihydroxybenzaldehyde
• InChIKey: GVSGSHGXUXLQNS-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
• Isomeric SMILES: C1=C(C=C(C(=C1O)O)Br)C=O
• Molecular Weight: 217.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: O-bromophenols M-bromophenols Catechols Benzoyl derivatives Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - Catechol - 3-halophenol - 2-halophenol - 3-bromophenol - 2-bromophenol - 1-hydroxy-4-unsubstituted benzenoid - Bromobenzene - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Phenol - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Benzenoid - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• 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

Associated Targets(Human)

DLD-1 (17511 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 217.020 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.942 Da
• Monoisotopic Mass: 215.942 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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: 1