3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester
TL;DR: 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester (CAS 145441-06-1) is a chemical compound with molecular formula C13H13NO3 and molecular weight 231.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,6-dimethylphenyl) 5-methyl-1,2-oxazole-3-carboxylate
Also Known As: 2,6-Dimethylphenyl 5-methyl-3-isoxazolecarboxylate, 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester, 2,6-DIMETHYLPHENYL 5-METHYL-1,2-OXAZOLE-3-CARBOXYLATE, (2,6-dimethylphenyl) 5-methyl-1,2-oxazole-3-carboxylate, 5-Methylisoxazole-3-carboxylic acid (2,6-dimethylphenyl) ester
| Molecular Formula | C13H13NO3 |
|---|---|
| Molecular Weight | 231.09 g/mol |
| LogP | 2.81906 |
| Topological Polar Surface Area | 52.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 231.08954 |
| Heavy Atoms | 17 |
| Complexity | 537.29224 |
Chemical Identifiers
| CAS Number | 145441-06-1 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)C)OC(=O)C2=NOC(=C2)C |
Product Overview
3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester (CAS 145441-06-1), with molecular formula C13H13NO3 and molecular weight 231.09 g/mol. IUPAC: (2,6-dimethylphenyl) 5-methyl-1,2-oxazole-3-carboxylate.
Chemical Property Profile of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester
Property Insights of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester
The XLogP value of 2.81906 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester. With a topological polar surface area (TPSA) of 52.33 Ų, 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester has 0 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-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester?
The CAS number of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester is 145441-06-1.
What is the molecular formula of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester?
The molecular formula of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester is C13H13NO3.
What is the molecular weight of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester?
The molecular weight of 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester is 231.09 g/mol.
Where can I buy 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester?
You can request a quote for 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester?
Yes, KEHONG BIO provides custom synthesis services for 3-Isoxazolecarboxylic acid, 5-methyl-, 2,6-dimethylphenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.