Pentachlorophenol glucuronide
TL;DR: Pentachlorophenol glucuronide (CAS 25631-33-8) is a chemical compound with molecular formula C12H9Cl5O7 and molecular weight 439.88 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
Also Known As: Pentachlorophenol glucuronide, Pentachlorophenyl hexopyranosiduronic acid, Pentachlorophenyl D-glucopyranosiduronic acid, beta-D-Glucopyranosiduronic acid, pentachlorophenyl, (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid
| Molecular Formula | C12H9Cl5O7 |
|---|---|
| Molecular Weight | 439.88 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 439.8791 |
| Heavy Atoms | 24 |
| Complexity | 455.0 |
Chemical Identifiers
| CAS Number | 25631-33-8 |
|---|---|
| SMILES | [C@@H]1([C@@H]([C@H](OC([C@@H]1O)OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)C(=O)O)O)O |
| InChIKey | KYVJLPHWVYWVPT-YEVASNGESA-N |
Product Overview
Pentachlorophenol glucuronide (CAS 25631-33-8), with molecular formula C12H9Cl5O7 and molecular weight 439.88 g/mol. IUPAC: (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2,3,4,5,6-pentachlorophenoxy)oxane-2-carboxylic acid.
Chemical Property Profile of Pentachlorophenol glucuronide
Property Insights of Pentachlorophenol glucuronide
The XLogP value of 3.1 indicates that Pentachlorophenol glucuronide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Pentachlorophenol glucuronide. Following Lipinski's Rule of Five, Pentachlorophenol glucuronide has 4 hydrogen bond donor(s) and 7 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 Pentachlorophenol glucuronide?
The CAS number of Pentachlorophenol glucuronide is 25631-33-8.
What is the molecular formula of Pentachlorophenol glucuronide?
The molecular formula of Pentachlorophenol glucuronide is C12H9Cl5O7.
What is the molecular weight of Pentachlorophenol glucuronide?
The molecular weight of Pentachlorophenol glucuronide is 439.88 g/mol.
Where can I buy Pentachlorophenol glucuronide?
You can request a quote for Pentachlorophenol glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentachlorophenol glucuronide?
Yes, KEHONG BIO provides custom synthesis services for Pentachlorophenol glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.