2,4,5-Trihydroxybenzaldehyde - ≥98%(GC) , CAS No.35094-87-2

CAS: 35094-87-2 Cat. No.: T161491 Molecular Weight: 154.12 Beilstein Registry Number: 8(4)2715 EC Number: 626-789-7 PubChem CID: 643387

GRADE & PURITY ≥98%(GC)

Synonyms

MFCD00016592 | WNCNWLVQSHZVKV-UHFFFAOYSA-N | BBL101094 | FT-0609811 | J-019868 | MS-20146 | SY048483 | benzaldehyde, 2,4,5-trihydroxy- | 2,4,5-Trihydroxybenzaldehyde, 99% | DTXSID60349164 | T72345 | BDBM152419 | T1766 | 4,5-dihydroxy-salicylaldehyde | STL

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00016592 | WNCNWLVQSHZVKV-UHFFFAOYSA-N | BBL101094 | FT-0609811 | J-019868 | MS-20146 | SY048483 | benzaldehyde, 2, 4, 5-trihydroxy- | 2, 4, 5-Trihydroxybenzaldehyde, 99% | DTXSID60349164 | T72345 | BDBM152419 | T1766 | 4, 5-dihydroxy-salicylaldehyde | STL

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1O)O)O)C=O
• IUPAC Name: 2,4,5-trihydroxybenzaldehyde
• InChIKey: WNCNWLVQSHZVKV-UHFFFAOYSA-N
• INCHI: 1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
• Isomeric SMILES: C1=C(C(=CC(=C1O)O)O)C=O
• WGK Germany: 3
• PubChem CID: 643387
• Molecular Weight: 154.12
• Beilstein: 8(4)2715
• Reaxy-Rn: 2250084

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenetriols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenetriols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyquinols and derivatives
• Alternative Parents: Hydroxybenzaldehydes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Hydroxyquinol derivative - Benzoyl - Benzaldehyde - 1-hydroxy-2-unsubstituted benzenoid - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyquinols and derivatives. These are compounds containing a 1,2,4-trihydroxybenzene moiety.
• 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)

A549 (127892 Activities)

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T47D (39041 Activities)

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WiDr (1835 Activities)

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HeLa (62764 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light Sensitive,Air Sensitive
• 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: 147.000
• 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. Yuan Xu, Zhicheng Deng, Yun Chen, Fang Fang Wu, Chao Huang, Yong Hu.  (2023)  Preparation and characterization of mussel-inspired hydrogels based on methacrylated catechol-chitosan and dopamine methacrylamide.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:36599382] [10.1016/j.ijbiomac.2022.12.303]