Agrimonolide

Base Information

• Chemical Name: Agrimonolide
• CAS No.: 21499-24-1
• Molecular Formula: C18H18 O5
• Molecular Weight: 314.33
• Hs Code.: 2932209090
• DSSTox Substance ID: DTXSID70944104
• Nikkaji Number: J16.201I
• Wikidata: Q72436871
• Mol file: 21499-24-1.mol

Synonyms:3,4-dihydro-6,8-dihydroxy-3-(2-(4-methoxyphenyl)ethyl)-1H-2-benzopyran-1-one;agrimonolide

Chemical Property of Agrimonolide

Chemical Property:

• Vapor Pressure: 4.2E-14mmHg at 25°C
• Melting Point: 175.5-176.5 °C
• Boiling Point: 581.1°Cat760mmHg
• PKA: 8.10±0.40(Predicted)
• Flash Point: 215.5°C
• PSA: 75.99000
• Density: 1.293g/cm³
• LogP: 2.82070
• XLogP3: 4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 314.11542367
• Heavy Atom Count: 23
• Complexity: 404

Purity/Quality:

98%min ^*data from raw suppliers

Agrimonolide 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)CCC2CC3=C(C(=CC(=C3)O)O)C(=O)O2
• Isomeric SMILES: COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2

Technology Process of Agrimonolide

There total 2 articles about Agrimonolide 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:

(3S)-agrimonolide-6-(6''-galloyl)-O-β-D-glucopyranoside → (3S)-agrimonolide (21499-24-1)

Guidance literature:

With β-glucosidase; water; sodium acetate; In aq. acetate buffer; at 36 ℃; for 2h; pH=4; Enzymatic reaction;

DOI:10.1080/14786419.2020.1779263

Reference yield:

agrimonolide 6-O-β-D-glucopyranoside (126223-29-8) → (3S)-agrimonolide (21499-24-1)

Guidance literature:

With sodium acetate; In water; at 40 ℃; for 4h; pH=4; Enzymatic reaction;

DOI:10.1016/j.phytochem.2010.08.007

upstream raw materials:

agrimonolide 6-O-β-D-glucopyranoside

Refernces

• 1、 Kato, Hiroyoshi,Li, Wei,Koike, Michihiko,Wang, Yinghua,Koike, Kazuo. "Phenolic glycosides from Agrimonia pilosa". experimental part. p. 1925 - 1929. Retrieved 2011/02/28.