3,4-Dihydroxybenzaldehyde - ≥98% , CAS No.139-85-5

CAS: 139-85-5 Cat. No.: D108634 Fórmula: C₇H₆O₃ Peso molecular: 138.12 Beilstein Registry Number: 774381 Número EC: 205-377-7

CALIDAD & PUREZA ≥98%

Synonyms

3,4-DHBAOP | 4,5-Dihydroxybenzaldehyde | NCGC00180319-01 | MEGxm0_000158 | PS-5533 | ACon1_001620 | UNII-4PVP2HCH4T | BCP00880 | EN300-17568 | STL146017 | Z56957508 | catechaldehyde | MFCD00003370 | s3952 | D-3480 | Q411602 | PROTOCATECHUALDEHYDE [MI] | 3

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Descripción general

3,4-Dihydroxybenzaldehyde can be used as a reactant for the synthesis of:

• Copolymers containing poly(p-phenylenevinylene) chromophore to be used in light-emitting electrochemical cell.

• 2-Arylbenzothiazoles with potential application as anti-cancer agents against human colon cancer cells.

• Variety of thiazolidin-4-one ring systems having antimicrobial activity.

• Bis-Schiff bases of isatins which can be used as antiglycating agents.

Especificaciones

Sinónimos

3,4-DHBAOP | 4,5-Dihydroxybenzaldehyde | NCGC00180319-01 | MEGxm0_000158 | PS-5533 | ACon1_001620 | UNII-4PVP2HCH4T | BCP00880 | EN300-17568 | STL146017 | Z56957508 | catechaldehyde | MFCD00003370 | s3952 | D-3480 | Q411602 | PROTOCATECHUALDEHYDE [MI] | 3

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature,Argon charged,Desiccated

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488180878

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180878

Sonrisas canónicas

C1=CC(=C(C=C1C=O)O)O

IUPAC Name

3,4-dihydroxybenzaldehyde

InChIKey

IBGBGRVKPALMCQ-UHFFFAOYSA-N

INCHI

1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

Isómeros SMILES

C1=CC(=C(C=C1C=O)O)O

WGK Alemania

3

RTECS

UL0380000

Peso molecular

138.12

Beilstein

774381

Reaxy-Rn

774381

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774381&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Catechols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Catechol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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: an aryl aldehyde

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

Objetivos asociados (humanos)

TYR Tclin Tyrosinase (717 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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MPO Tchem Myeloperoxidase (1002 Activities)

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DLD-1 (17511 Activities)

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K562 (73714 Activities)

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N9 (414 Activities)

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A549 (127892 Activities)

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T47D (39041 Activities)

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HCT-116 (91556 Activities)

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KB (17409 Activities)

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HeLa (62764 Activities)

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SIRT1 Tchem NAD-dependent deacetylase sirtuin 1 (3505 Activities)

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SW1573 (1008 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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microRNA 21 (64692 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Plasmodium falciparum (966862 Activities)

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Meloidogyne incognita (862 Activities)

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Hepatitis B virus (7925 Activities)

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BV-2 (3710 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

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Collagen (21 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water(6.3g/L).Solubility in Methanol almost transparency.Soluble in ethanol
• Sensibilidad: heat and air sensitive
• Punto de fusión (°C): 153-154°C
• Peso molecular: 138.120 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 138.032 Da
• Monoisotopic Mass: 138.032 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 124.000
• 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