Methyl 2,5-Dihydroxybenzoate - ≥98% , CAS No.2150-46-1

CAS: 2150-46-1 Cat. No.: M107864 Peso molecular: 168.15 Beilstein Registry Number: 10(1)182 Número EC: 218-427-8

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 2,5-dihydroxy-, methyl ester | Gentisic acid, methyl ester | MFCD00016464 | N-CARBOBENZYLOXY-D-PHENYLALANINE,99+% | O11858 | W-107548 | methyl2,5-dihydroxybenzoate | 4-Hydroxy-2-aminobenzothiazole | Methyl 2,5-dihydroxybenzoate | STK424580 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzoic acid, 2, 5-dihydroxy-, methyl ester | Gentisic acid, methyl ester | MFCD00016464 | N-CARBOBENZYLOXY-D-PHENYLALANINE, 99+% | O11858 | W-107548 | methyl2, 5-dihydroxybenzoate | 4-Hydroxy-2-aminobenzothiazole | Methyl 2, 5-dihydroxybenzoate | STK424580 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488185030
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185030
• Sonrisas canónicas: COC(=O)C1=C(C=CC(=C1)O)O
• IUPAC Name: methyl 2,5-dihydroxybenzoate
• InChIKey: XGDPKUKRQHHZTH-UHFFFAOYSA-N
• INCHI: 1S/C8H8O4/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,9-10H,1H3
• Isómeros SMILES: COC(=O)C1=C(C=CC(=C1)O)O
• WGK Alemania: 3
• CAS alternativo: 2150-46-1
• Número NSC: 618316
• Términos de entrada MeSH: methyl gentisate
• Peso molecular: 168.15
• Beilstein: 10(1)182
• Reaxy-Rn: 2087601
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2087601&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 m-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: m-Hydroxybenzoic acid esters
• Alternative Parents: o-Hydroxybenzoic acid esters Salicylic acid and derivatives Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Salicylic acid or derivatives - Benzoyl - Hydroquinone - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy 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

Objetivos asociados (humanos)

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

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CA2 Tclin Carbonic anhydrase 2 (1 Activities)

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CA12 Tclin Carbonic anhydrase 12 (1 Activities)

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CA14 Tclin Carbonic anhydrase 14 (1 Activities)

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CA9 Tclin Carbonic anhydrase 9 (1 Activities)

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CA2 Tclin Carbonic anhydrase II (17698 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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CA14 Tclin Carbonic anhydrase XIV (1305 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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ACHN (49357 Activities)

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CAKI-1 (44928 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DMS-273 (14108 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-4 (44535 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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RXF 631 (11415 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-28 (48833 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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SNB-78 (14240 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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XF498 (12972 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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SF-268 (49410 Activities)

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HOP-62 (47048 Activities)

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LXFL 529 (14112 Activities)

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M19-MEL (15326 Activities)

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Ca7 Carbonic anhydrase VII (3 Activities)

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Ralstonia solanacearum (520 Activities)

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Trypanosoma cruzi (99888 Activities)

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J774 (3120 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de ebullición (°C): 136°C
• Punto de fusión (°C): 87°C
• Peso molecular: 168.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 168.042 Da
• Monoisotopic Mass: 168.042 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 168.000
• 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

Referencias

1. Jian Yao, Lun Gui, Qizhang Long.  (2022)  A chlorogenic acid esterase from a metagenomic library with unique substrate specificity and its application in caffeic and ferulic acid production from agricultural byproducts.  BIOCATALYSIS AND BIOTRANSFORMATION,      [PMID:] [10.1080/10242422.2021.1969370]

2. Yao Jian, Gui Lun, Yin Shaocheng.  (2021)  A novel esterase from a soil metagenomic library displaying a broad substrate range.  AMB Express,  11  (1): (1-10).  [PMID:33666762] [10.1186/s13568-021-01198-5]

3. Yuan Feng, Zi-Hao Chen, Yong-Yin Cui, Ming-Yang Zhang, Miao-Qing Sheng, Hui-Jing Li, Yan-Chao Wu.  (2024)  Composite coatings based on silicone-modified polyurethane and marine natural product chlorogentisyl alcohol for marine antifouling.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2024.108906]