2,4,6-Trihydroxybenzaldehyde - ≥98%(HPLC) , CAS No.487-70-7

CAS: 487-70-7 Cat. No.: T161492 Molecular Weight: 154.12 Beilstein Registry Number: 2254430 EC Number: 207-663-7 PubChem CID: 68099

GRADE & PURITY ≥98%(HPLC)

Synonyms

SY047039 | 2,4,6-Trihydroxybenzaldehyde | 2,4,6-trihydroxy-benzaldehyde | NSC38610 | NSC-38610 | AKOS015899852 | Benzaldehyde,4,6-trihydroxy- | EN300-177718 | T1744 | UNII-I70C45KRO9 | EINECS 207-663-7 | FT-0609876 | Formylphloroglucinal | Formylphloroglu

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant involved in the synthesis of biologically active molecules including: . 2,4,6-trichlorophenyl hydrazones with potential inhibition of protein glycation . Esculentoside A derivatives with haemolytic activity and LPS-induced nitric oxide production inhibition . α-Nucleophiles for hydrolysis of organophosphorus nerve agents . Xanthine oxidase inhibitors . Non-complexes Schiff base hydrazones . Methylated (±)-epigallocatechin gallate library for anticancer activity studies

Specifications

Synonyms

SY047039 | 2, 4, 6-Trihydroxybenzaldehyde | 2, 4, 6-trihydroxy-benzaldehyde | NSC38610 | NSC-38610 | AKOS015899852 | Benzaldehyde, 4, 6-trihydroxy- | EN300-177718 | T1744 | UNII-I70C45KRO9 | EINECS 207-663-7 | FT-0609876 | Formylphloroglucinal | Formylphloroglu

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488184084
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184084
• Canonical Smiles: C1=C(C=C(C(=C1O)C=O)O)O
• IUPAC Name: 2,4,6-trihydroxybenzaldehyde
• InChIKey: BTQAJGSMXCDDAJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H
• Isomeric SMILES: C1=C(C=C(C(=C1O)C=O)O)O
• WGK Germany: 2
• RTECS: CU8440000
• PubChem CID: 68099
• Molecular Weight: 154.12
• Beilstein: 2254430
• Reaxy-Rn: 2254429

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenetriols and derivatives
        • Level5 Phloroglucinols and derivatives
          • Level6 Acylphloroglucinols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Phloroglucinols and derivatives
• Direct Parent: Acylphloroglucinols and derivatives
• Alternative Parents: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylphloroglucinol derivative - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Polyol - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylphloroglucinols and derivatives. These are phloroglucinol derivatives characterized by the presence of a COR 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)

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 196 °C
• Molecular Weight: 154.120 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 154.027 Da
• Monoisotopic Mass: 154.027 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• 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

References

1. Yanfei Zhang, Yong Sun, Hua Zhang, Qiying Mai, Bing Zhang, Hongyan Li, Zeyuan Deng.  (2020)  The degradation rules of anthocyanins from eggplant peel and antioxidant capacity in fortified model food system during the thermal treatments.  Food Bioscience,      [PMID:] [10.1016/j.fbio.2020.100701]