D-Glucaro-1,4-lactone

Base Information

• Chemical Name: D-Glucaro-1,4-lactone
• CAS No.: 389-36-6
• Molecular Formula: C6H8 O7
• Molecular Weight: 192.125
• Hs Code.: 2932190090
• European Community (EC) Number: 206-865-2
• UNII: 7VD5U57BAB
• DSSTox Substance ID: DTXSID201311466
• Nikkaji Number: J32.156G
• Wikidata: Q27158734
• Metabolomics Workbench ID: 49586
• ChEMBL ID: CHEMBL1808316
• Mol file: 389-36-6.mol

Synonyms:1,4-D-glucarolactone;1,4-glucarolactone;D-glucaro-1,4-lactone;saccharolactone;saccharolactone, (D)-isomer;SACCHAROLACTONE, D-;saccharolactone, monocalcium salt, (D)-isomer;saccharolactone, monosodium salt, (D)-isomer

Chemical Property of D-Glucaro-1,4-lactone

Chemical Property:

• Melting Point: 91-93 °C(lit.)
• Boiling Point: 630.3°Cat760mmHg
• Flash Point: 335°C
• PSA: 133.52000
• Density: g/cm³
• LogP: -2.98520
• Storage Temp.: 2-8°C
• Solubility.: H2O: 50 mg/mL, clear, colorless to faintly yellow
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 192.02700259
• Heavy Atom Count: 13
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

D-SACCHARIC ACID-1,4-LACTONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Biological Agents -> Monosaccharides and Derivatives
• Canonical SMILES: C1(C(C(=O)OC1C(C(=O)O)O)O)O
• Isomeric SMILES: [C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O

Technology Process of D-Glucaro-1,4-lactone

There total 13 articles about D-Glucaro-1,4-lactone which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 69.1%

D-glucaric acid monopotassium salt (576-42-1) → D-glucaric acid (87-73-0,7231-46-1) + D-Glucaro-1,4-lacton (389-36-6,13374-41-9,18404-60-9) + D-glucaro-6,3-lactone (2782-04-9,13374-41-9,18404-60-9)

Guidance literature:

With H⁽¹⁺⁾ resin Rexyn 100(H); In water; for 3h;

DOI:10.1021/jo960201e

Reference yield:

calcium-D-saccharate → D-glucaro-1,4:6,3-dilactone + D-Glucaro-1,4-lacton (389-36-6,13374-41-9,18404-60-9) + D-glucaro-6,3-lactone (2782-04-9,13374-41-9,18404-60-9)

Guidance literature:

With sulfuric acid; In water; acetone; at 20 ℃; for 17h;

DOI:10.1021/jo9015985

Reference yield:

calcium-D-saccharate → D-glucaric acid (87-73-0,7231-46-1) + D-glucaro-1,4:6,3-dilactone + D-Glucaro-1,4-lacton (389-36-6,13374-41-9,18404-60-9) + D-glucaro-6,3-lactone (2782-04-9,13374-41-9,18404-60-9)

Guidance literature:

With sulfuric acid; In water; at 20 ℃; for 17h;

DOI:10.1021/jo9015985

upstream raw materials:

D-glucaric acid

D-glucaric acid monopotassium salt

water

D-glucose

Downstream raw materials:

L-gulono-1,4-lactone

D-glucaric acid 1,4:6,3-dilactone

D-glucaric acid

tamoxifen-N-glucuronide

Refernces

Biology-oriented drug synthesis (BIODS): In vitro β-glucuronidase inhibitory and in silico studies on 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl aryl carboxylate derivatives

10.1016/j.ejmech.2016.11.031

The research focuses on the synthesis and evaluation of a series of 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl aryl carboxylate derivatives for their potential as β-glucuronidase inhibitors. The study employs biology-oriented drug synthesis (BIODS) to create these derivatives by reacting metronidazole with various aryl and heteroaryl carboxylic acids using 1,1'-carbonyl diimidazole (CDI) as a coupling agent. The synthesized compounds were characterized using spectroscopic techniques such as EI-MS, 1H-NMR, and 13C-NMR, and their β-glucuronidase inhibitory activities were assessed in vitro. The results showed that most of the derivatives exhibited good inhibitory activity, with some demonstrating superior potency to the standard D-saccharic acid 1,4-lactone. The study also includes in silico docking studies to explore the structure-activity relationship, revealing that compounds with electron-withdrawing groups like NO2, F, Cl, and Br generally showed better activity than those with electron-donating groups. Key chemicals involved in the research include metronidazole, various aryl and heteroaryl carboxylic acids, CDI, and the enzyme β-glucuronidase, along with the substrate p-nitrophenyl-β-D-glucuronide used in docking studies.

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