4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester
TL;DR: 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester (CAS 84679-59-4) is a chemical compound with molecular formula C11H8N2O5 and molecular weight 248.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-nitro-3-phenyl-1,2-oxazole-5-carboxylate
Also Known As: Methyl 4-nitro-3-phenyl-1,2-oxazole-5-carboxylate, methyl 4-nitro-3-phenylisoxazole-5-carboxylate, 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester, 3-Phenyl-4-nitroisoxazole-5-carboxylic acid methyl ester
| Molecular Formula | C11H8N2O5 |
|---|---|
| Molecular Weight | 248.04 g/mol |
| LogP | 2.0364 |
| Topological Polar Surface Area | 95.47 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 248.04332 |
| Heavy Atoms | 18 |
| Complexity | 590.73596 |
Chemical Identifiers
| CAS Number | 84679-59-4 |
|---|---|
| SMILES | COC(=O)C1=C(C(=NO1)C2=CC=CC=C2)[N+](=O)[O-] |
Product Overview
4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester (CAS 84679-59-4), with molecular formula C11H8N2O5 and molecular weight 248.04 g/mol. IUPAC: methyl 4-nitro-3-phenyl-1,2-oxazole-5-carboxylate.
Chemical Property Profile of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester
Property Insights of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester
The XLogP value of 2.0364 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester. The TPSA of 95.47 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester. Following Lipinski's Rule of Five, 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester has 0 hydrogen bond donor(s) and 6 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 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester?
The CAS number of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester is 84679-59-4.
What is the molecular formula of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester?
The molecular formula of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester is C11H8N2O5.
What is the molecular weight of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester?
The molecular weight of 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester is 248.04 g/mol.
Where can I buy 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester?
You can request a quote for 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitro-3-phenyl-isoxazole-5-carboxylic acid methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.