3-Methyl-5-isoxazolecarboxylic acid
TL;DR: 3-Methyl-5-isoxazolecarboxylic acid (CAS 3405-77-4) is a chemical compound with molecular formula C5H5NO3 and molecular weight 127.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methyl-1,2-oxazole-3-carboxylic acid
Also Known As: 5-Methylisoxazole-3-carboxylic acid, 5-methyl-1,2-oxazole-3-carboxylic acid, null, Isoxazole Acid, ISOX
| Molecular Formula | C5H5NO3 |
|---|---|
| Molecular Weight | 127.03 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 63.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 127.02694 |
| Heavy Atoms | 9 |
| Complexity | 125.0 |
Chemical Identifiers
| CAS Number | 3405-77-4 |
|---|---|
| SMILES | CC1=CC(=NO1)C(=O)O |
| InChIKey | BNMPIJWVMVNSRD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Methyl-5-isoxazolecarboxylic acid (CAS 3405-77-4), with molecular formula C5H5NO3 and molecular weight 127.03 g/mol. IUPAC: 5-methyl-1,2-oxazole-3-carboxylic acid.
Chemical Property Profile of 3-Methyl-5-isoxazolecarboxylic acid
Property Insights of 3-Methyl-5-isoxazolecarboxylic acid
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Methyl-5-isoxazolecarboxylic acid. The TPSA of 63.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methyl-5-isoxazolecarboxylic acid. Following Lipinski's Rule of Five, 3-Methyl-5-isoxazolecarboxylic acid has 1 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 3-Methyl-5-isoxazolecarboxylic acid?
The CAS number of 3-Methyl-5-isoxazolecarboxylic acid is 3405-77-4.
What is the molecular formula of 3-Methyl-5-isoxazolecarboxylic acid?
The molecular formula of 3-Methyl-5-isoxazolecarboxylic acid is C5H5NO3.
What is the molecular weight of 3-Methyl-5-isoxazolecarboxylic acid?
The molecular weight of 3-Methyl-5-isoxazolecarboxylic acid is 127.03 g/mol.
Where can I buy 3-Methyl-5-isoxazolecarboxylic acid?
You can request a quote for 3-Methyl-5-isoxazolecarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-5-isoxazolecarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-5-isoxazolecarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.