Dimethyl 4-hydroxyphthalate - ≥97% , CAS No.22479-95-4

CAS: 22479-95-4 Cat. No.: D293969 分子式: C₁₀H₁₀O₅ 分子量: 210.183 EC番号: 245-023-9

グレード＆純度 ≥97%

Synonyms

4-Hydroxyphthalic acid dimethyl ester|3-mercapto-1,2,4-triazin-5-ol|1,2-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester|4-Dimethylaminobenzylidenerhodanine|dimethyl 4-hydroxybenzene-1,2-dicarboxylate|1,2-dimethyl 4-hydroxybenzene-1,2-dicarboxylate|HYDANTOIN, 2-THIO-|p-Dimethylaminobenzylidene rhodamine|4-hydroxy-benzene-1,2-dicarboxylic acid dimethyl ester|DIMETHYL 4-HYDROXY-1,2-BENZENEDICARBOXYLATE|dimethyl 4-hydroxybenzene-1,2-dicarboxylate;Dimethyl 4-hydroxyphthalate|Dimethyl 4-hydroxyphthalate #|4-Hydroxyphthalic aciddimethyl ester|Dimethyl 4-hydroxyphthalate

Storage

Room temperature,Desiccated

Shipped In

Normal

仕様

同義語

4-Hydroxyphthalic acid dimethyl ester | 3-mercapto-1,2,4-triazin-5-ol | 1,2-Benzenedicarboxylic acid, 4-hydroxy-, dimethyl ester | 4-Dimethylaminobenzylidenerhodanine | dimethyl 4-hydroxybenzene-1,2-dicarboxylate | 1,2-dimethyl 4-hydroxybenzene-1,2-dicarboxylate | HYDANTOIN, 2-THIO- | p-Dimethylaminobenzylidene rhodamine | 4-hydroxy-benze もっと見る

仕様と純度

≥97%

保管条件

Room temperature,Desiccated

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

504755999

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504755999

カノニカル・スマイル

COC(=O)C1=C(C=C(C=C1)O)C(=O)OC

IUPAC Name

dimethyl 4-hydroxybenzene-1,2-dicarboxylate

InChIKey

JJXVDRYFBGDXOU-UHFFFAOYSA-N

INCHI

1S/C10H10O5/c1-14-9(12)7-4-3-6(11)5-8(7)10(13)15-2/h3-5,11H,1-2H3

異性体SMILES

COC(=O)C1=C(C=C(C=C1)O)C(=O)OC

分子量

210.183

Reaxy-Rn

2694909

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2694909&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: m-Hydroxybenzoic acid esters Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Methyl esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - M-hydroxybenzoic acid ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

関連ターゲット（人間）

MCF7 (126967 Activities)

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THP-1 (11052 Activities)

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関連ターゲット（非人間）

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Salmonella typhi (4293 Activities)

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Bacillus subtilis (32866 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Candida albicans (78123 Activities)

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作用メカニズム

化学的性質と物理的性質

• 屈折率: 1.544
• 引火点（°C）: 129.3ºC
• 沸点（°C）: 330.6ºC at 760 mmHg
• 融点（°C）: 100ºC-103ºC
• 分子量: 210.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 210.053 Da
• Monoisotopic Mass: 210.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 250.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 22479-95-4, the molecular formula is C10H10O5, and the molecular weight is 210.183 g/mol. InChIKey JJXVDRYFBGDXOU-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.