Acetaminophen mercapturate
TL;DR: Acetaminophen mercapturate (CAS 52372-86-8) is a chemical compound with molecular formula C13H16N2O5S and molecular weight 312.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid
Also Known As: Acetaminophen mercapturate, Paracetamol mercapturate, Acetaminophen-2-mercapturate, 3-(N-acetyl-L-cystein-S-yl) acetaminophen, acetaminophen mercapturic acid
| Molecular Formula | C13H16N2O5S |
|---|---|
| Molecular Weight | 312.08 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 312.078 |
| Heavy Atoms | 21 |
| Complexity | 404.0 |
Chemical Identifiers
| CAS Number | 52372-86-8 |
|---|---|
| SMILES | CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C |
| InChIKey | DVPRQNKJGQEICH-JTQLQIEISA-N |
Product Overview
Acetaminophen mercapturate (CAS 52372-86-8), with molecular formula C13H16N2O5S and molecular weight 312.08 g/mol. IUPAC: (2R)-2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoic acid.
Chemical Property Profile of Acetaminophen mercapturate
Property Insights of Acetaminophen mercapturate
The XLogP value of 0.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetaminophen mercapturate. The TPSA of 141.0 Ų indicates high polarity, suggesting Acetaminophen mercapturate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acetaminophen mercapturate has 4 hydrogen bond donor(s) and 6 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 Acetaminophen mercapturate?
The CAS number of Acetaminophen mercapturate is 52372-86-8.
What is the molecular formula of Acetaminophen mercapturate?
The molecular formula of Acetaminophen mercapturate is C13H16N2O5S.
What is the molecular weight of Acetaminophen mercapturate?
The molecular weight of Acetaminophen mercapturate is 312.08 g/mol.
Where can I buy Acetaminophen mercapturate?
You can request a quote for Acetaminophen mercapturate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetaminophen mercapturate?
Yes, KEHONG BIO provides custom synthesis services for Acetaminophen mercapturate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.