Metronidazole beta-D-Glucuronide
TL;DR: Metronidazole beta-D-Glucuronide (CAS 100495-98-5) is a chemical compound with molecular formula C12H17N3O9 and molecular weight 347.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]oxane-2-carboxylic acid
Also Known As: metronidazole, a-d-glucuronide, Metronidazole beta-D-Glucuronide, Metronidazole, A-D-Glucuronide
| Molecular Formula | C12H17N3O9 |
|---|---|
| Molecular Weight | 347.10 g/mol |
| LogP | -1.99148 |
| Topological Polar Surface Area | 177.41 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 347.09647 |
| Heavy Atoms | 24 |
| Complexity | 618.91486 |
Chemical Identifiers
| CAS Number | 100495-98-5 |
|---|---|
| SMILES | CC1=NC=C(N1CCO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)[N+](=O)[O-] |
Product Overview
Metronidazole beta-D-Glucuronide (CAS 100495-98-5), with molecular formula C12H17N3O9 and molecular weight 347.10 g/mol. IUPAC: (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]oxane-2-carboxylic acid.
Chemical Property Profile of Metronidazole beta-D-Glucuronide
Property Insights of Metronidazole beta-D-Glucuronide
The XLogP value of -1.99148 indicates that Metronidazole beta-D-Glucuronide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 177.41 Ų indicates high polarity, suggesting Metronidazole beta-D-Glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Metronidazole beta-D-Glucuronide has 4 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 Metronidazole beta-D-Glucuronide?
The CAS number of Metronidazole beta-D-Glucuronide is 100495-98-5.
What is the molecular formula of Metronidazole beta-D-Glucuronide?
The molecular formula of Metronidazole beta-D-Glucuronide is C12H17N3O9.
What is the molecular weight of Metronidazole beta-D-Glucuronide?
The molecular weight of Metronidazole beta-D-Glucuronide is 347.10 g/mol.
Where can I buy Metronidazole beta-D-Glucuronide?
You can request a quote for Metronidazole beta-D-Glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Metronidazole beta-D-Glucuronide?
Yes, KEHONG BIO provides custom synthesis services for Metronidazole beta-D-Glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.