2,5-Dihydroxybenzoic acid - ≥99%(HPLC), matrix substance for MALDI-MS , CAS No.490-79-9

CAS: 490-79-9 Cat. No.: D119198 Fórmula: C₇H₆O₄ Peso molecular: 154.12 Beilstein Registry Number: 10(4)1441 Número CE: 207-718-5

GRADE & PURITY ≥99%(HPLC), matrix substance for MALDI-MS

Synonyms

Spectrum5_000581 | 4-10-00-01441 (Beilstein Handbook Reference) | Benzoic acid, 2,5-dihydroxy- | Casate sodium | Hydroquinonecarboxylic acid | Gentinatre | gentisic acid | SPBio_000846 | DivK1c_000538 | Gentisinic acid | GENTISATE SODIUM | GENTISIC ACID [

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Sinónimos

Spectrum5_000581 | 4-10-00-01441 (Beilstein Handbook Reference) | Benzoic acid, 2,5-dihydroxy- | Casate sodium | Hydroquinonecarboxylic acid | Gentinatre | gentisic acid | SPBio_000846 | DivK1c_000538 | Gentisinic acid | GENTISATE SODIUM | GENTISIC ACID [

Especificações e pureza

≥99%(HPLC), matrix substance for MALDI-MS

Condições de armazenamento de armazenamento

Protected from light,Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Pureza

≥99%(HPLC)

Nomes e identificadores

Pubchem Sid

504750675

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504750675

Sorrisos canónicos

C1=CC(=C(C=C1O)C(=O)O)O

IUPAC Name

2,5-dihydroxybenzoic acid

InChIKey

WXTMDXOMEHJXQO-UHFFFAOYSA-N

INCHI

1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

SMILES isoméricas

C1=CC(=C(C=C1O)C(=O)O)O

WGK Alemanha

3

RTECS

LY3850000

Peso molecular

154.12

Beilstein

10(4)1441

Reaxy-Rn

2209119

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2209119&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Salicylic acids Benzoic acids Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dihydroxybenzoic acid - Salicylic acid - Salicylic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• External Descriptors: dihydroxybenzoic acid

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

Alvos associados (humanos)

F2 Tclin Thrombin (11687 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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SLC18A2 Tclin Synaptic vesicular amine transporter (118 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

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MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

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HEK293 (82097 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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ABCB11 Tchem Bile salt export pump (2311 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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SLC26A4 Tbio Pendrin (86 Activities)

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Alvos associados (não humanos)

Ca7 Carbonic anhydrase VII (3 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mmp2 Matrix metalloproteinase-2 (12 Activities)

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Trypanosoma cruzi (99888 Activities)

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J774 (3120 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in Ether,Alcohol; Insoluble in Benzene,Chloroform
• Ponto de fusão (°C): 200-205°C
• Peso molecular: 154.120 g/mol
• XLogP3: 1.600
• 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: 157.000
• 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

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 490-79-9, the molecular formula is C7H6O4, and the molecular weight is 154.12 g/mol. InChIKey WXTMDXOMEHJXQO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.