Isoclavulanic acid
TL;DR: Isoclavulanic acid (CAS 85-53-0) is a chemical compound with molecular formula C8H9NO5 and molecular weight 199.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Also Known As: Isoclavulanic acid, CLAVULANIC ACID, Benzoic acid, o-(3-bromo-p-toluoyl)-, Benzoic acid, 2-(3-bromo-4-methylbenzoyl)-, J1.018.185B
| Molecular Formula | C8H9NO5 |
|---|---|
| Molecular Weight | 199.05 g/mol |
| LogP | -1.0956 |
| Topological Polar Surface Area | 87.07 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 199.04807 |
| Heavy Atoms | 14 |
| Complexity | 323.69333 |
Chemical Identifiers
| CAS Number | 85-53-0 |
|---|---|
| SMILES | C1[C@@H]2N(C1=O)[C@H](/C(=C\CO)/O2)C(=O)O |
Product Overview
Isoclavulanic acid (CAS 85-53-0), with molecular formula C8H9NO5 and molecular weight 199.05 g/mol. IUPAC: (2R,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
Chemical Property Profile of Isoclavulanic acid
Property Insights of Isoclavulanic acid
The XLogP value of -1.0956 indicates that Isoclavulanic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 87.07 Ų falls within the moderate polarity range, balancing permeability and solubility for Isoclavulanic acid. Following Lipinski's Rule of Five, Isoclavulanic acid has 2 hydrogen bond donor(s) and 4 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 Isoclavulanic acid?
The CAS number of Isoclavulanic acid is 85-53-0.
What is the molecular formula of Isoclavulanic acid?
The molecular formula of Isoclavulanic acid is C8H9NO5.
What is the molecular weight of Isoclavulanic acid?
The molecular weight of Isoclavulanic acid is 199.05 g/mol.
Where can I buy Isoclavulanic acid?
You can request a quote for Isoclavulanic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoclavulanic acid?
Yes, KEHONG BIO provides custom synthesis services for Isoclavulanic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.