Diethyl 2,5-dihydroxyterephthalate - ≥95% , CAS No.5870-38-2

CAS: 5870-38-2 Cat. No.: D194086 Formule: C₁₂H₁₄O₆ Poids moléculaire: 254.24 Numéro CE: 227-522-3

GRADE & PURITY ≥95%

Synonyms

EINECS 227-522-3 | 2,5-dihydroxy terephthalic acid diethyl ester | MFCD00055430 | Terephthalic acid,5-dihydroxy-, diethyl ester | 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl ester | NSC 177975 | CCG-103203 | ChemDiv2_000191 | SCHEMBL322149 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

EINECS 227-522-3 | 2,5-dihydroxy terephthalic acid diethyl ester | MFCD00055430 | Terephthalic acid,5-dihydroxy-, diethyl ester | 1,4-Benzenedicarboxylic acid, 2,5-dihydroxy-, 1,4-diethyl ester | NSC 177975 | CCG-103203 | ChemDiv2_000191 | SCHEMBL322149 |

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Pubchem Sid: 488185802
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185802
• Sourires canoniques: CCOC(=O)C1=CC(=C(C=C1O)C(=O)OCC)O
• IUPAC Name: diethyl 2,5-dihydroxybenzene-1,4-dicarboxylate
• InChIKey: UQOUOXLHXPHDHF-UHFFFAOYSA-N
• INCHI: 1S/C12H14O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6,13-14H,3-4H2,1-2H3
• Isomères SMILES: CCOC(=O)C1=CC(=C(C=C1O)C(=O)OCC)O
• Poids moléculaire: 254.24
• Reaxy-Rn: 2133359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2133359&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 p-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives o-Hydroxybenzoic acid esters m-Hydroxybenzoic acid esters Salicylic acid and derivatives Hydroquinones Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Dicarboxylic acids and derivatives Vinylogous acids Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - M-hydroxybenzoic acid ester - O-hydroxybenzoic acid ester - Dihydroxybenzoic acid - Benzoate ester - Salicylic acid or derivatives - Benzoyl - Hydroquinone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Dicarboxylic acid or derivatives - Vinylogous acid - Carboxylic acid ester - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.
• 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

Cibles associées (humaines)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 135 - 137 °C
• Poids moléculaire: 254.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 254.079 Da
• Monoisotopic Mass: 254.079 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 273.000
• 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

Références

1. Dandan Liu, Qiuju Fu, Chao Feng, Taisan Xiang, Han Ye, Yuting Shi, Liangjun Li, Pengcheng Dai, Xin Gu, Xuebo Zhao.  (2023)  Reticular Coordination Induced Interfacial Interstitial Carbon Atoms on Ni Nanocatalysts for Highly Selective Hydrogenation of Bio-Based Furfural under Facile Conditions.  Nanomaterials,  13  (2): (285).  [PMID:36678037] [10.3390/nano13020285]

2. Wenchen Song, Junli Wang, Wentao Wang, Hui Wang, Yao Liu.  (2025)  Highly Stable Covalent Organic Framework for Palladium Removal from Nuclear Wastewater.  Processes,  13  (6): (1784).  [PMID:] [10.3390/pr13061784]