4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid
TL;DR: 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid (CAS 78180-86-6) is a chemical compound with molecular formula C15H19NO8S and molecular weight 373.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6S)-6-(4-acetamido-2-methylsulfanylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: 3-Tmag, 3-Thiomethylparacetamol glucuronide, 3-Thiomethylacetaminophen glucuronide, 3-methyl-thioacetaminophen glucuronide, 2,3,3',5-Tetrabromodiphenyl ether
| Molecular Formula | C15H19NO8S |
|---|---|
| Molecular Weight | 373.08 g/mol |
| LogP | -0.3 |
| Topological Polar Surface Area | 171.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Exact Mass | 373.08313 |
| Heavy Atoms | 25 |
| Complexity | 492.0 |
Chemical Identifiers
| CAS Number | 78180-86-6 |
|---|---|
| SMILES | CC(=O)NC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)SC |
| InChIKey | HMZJUIVYCLFXAK-DKBOKBLXSA-N |
Product Overview
4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid (CAS 78180-86-6), with molecular formula C15H19NO8S and molecular weight 373.08 g/mol. IUPAC: (2S,3S,4S,5R,6S)-6-(4-acetamido-2-methylsulfanylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
Chemical Property Profile of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid
Property Insights of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid
The XLogP value of -0.3 indicates that 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 171.0 Ų indicates high polarity, suggesting 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid?
The CAS number of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid is 78180-86-6.
What is the molecular formula of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid?
The molecular formula of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid is C15H19NO8S.
What is the molecular weight of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid?
The molecular weight of 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid is 373.08 g/mol.
Where can I buy 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid?
You can request a quote for 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(Acetylamino)-2-(methylthio)phenyl beta-D-glucopyranosiduronic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.