p-Cresol glucuronide

Base Information

• Chemical Name: p-Cresol glucuronide
• CAS No.: 17680-99-8
• Molecular Formula: C₁₃H₁₆O₇
• Molecular Weight: 284.266
• DSSTox Substance ID: DTXSID40170195
• Nikkaji Number: J3.193.991G
• Wikidata: Q27160003
• Metabolomics Workbench ID: 41473
• Mol file: 17680-99-8.mol

Synonyms:4-cresylglucuronide;p-cresylglucuronide

Chemical Property of p-Cresol glucuronide

Chemical Property:

• Vapor Pressure: 6.42E-13mmHg at 25°C
• Refractive Index: 1.633
• Boiling Point: 549.7 °C at 760 mmHg
• Flash Point: 211.6 °C
• PSA: 116.45000
• Density: 1.524 g/cm³
• LogP: -0.73400
• Storage Temp.: −20°C
• Solubility.: H2O: 50 mg/mL, soluble
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 284.08960285
• Heavy Atom Count: 20
• Complexity: 340

Purity/Quality:

99% ^*data from raw suppliers

p-Cresol Glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
• Isomeric SMILES: CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
• Uses: P-TOLYL-BETA-D-GLUCURONIDE is a metabolite of o-Cresol (C781910), which is a compound used as a disinfectant and have also been used as antiseptic in surgery. p-Cresol Glucuronide, is a metabolite of o-Cresol (C781910), which is a compound used as a disinfectant and have also been used as antiseptic in surgery.

Technology Process of p-Cresol glucuronide

There total 7 articles about p-Cresol glucuronide 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:

p-cresol (106-44-5) + UDP-glucuronic acid (2616-64-0) → 4-Methylphenol glucuronide (17680-99-8)

Guidance literature:

With rainbow trout liver microsomes; magnesium chloride; In various solvent(s); at 25 ℃; for 24h; pH=7.6;

DOI:10.1007/s001289900955

Reference yield:

O1-p-tolyl-β-D-glucopyranuronic acid methyl ester (55325-14-9) → 4-Methylphenol glucuronide (17680-99-8)

Guidance literature:

With barium dihydroxide; water;

Reference yield:

p-cresol (106-44-5) → 4-Methylphenol glucuronide (17680-99-8)

Guidance literature:

Multi-step reaction with 3 steps

1: mercury (II)-cyanide

2: sodium methylate; methanol

3: barium hydroxide; water

With methanol; barium dihydroxide; water; sodium methylate; mercury(II) cyanide;

upstream raw materials:

O¹-p-tolyl-β-D-glucopyranuronic acid methyl ester

p-cresol

UDP-glucuronic acid

4-(methyl)phenyl-beta-D-glucopyranosiduronic acid methyl ester tetraacetate

Refernces

• 1、 Kuehl,Christensen. "Determination of Kow values for a series of aryl glucuronides". . p. 109 - 116. Retrieved 2007/10/03.