Ethyl 5-aminoisoxazole-3-carboxylate
TL;DR: Ethyl 5-aminoisoxazole-3-carboxylate (CAS 485810-18-2) is a chemical compound with molecular formula C31H33N5O5 and molecular weight 555.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
Also Known As: Ethyl 5-aminoisoxazole-3-carboxylate, BAS 01024461, N-(1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylamino)-3-methyl-1-oxobutan-2-yl)-2-(4-methoxybenzamido)benzamide, BENZAMIDE, N-[1-[[(2,3-DIHYDRO-1,5-DIMETHYL-3-OXO-2-PHENYL-1H-PYRAZOL-4-YL)AMINO]CARBONYL]-2-METHYLPROPYL]-2-[(4-METHOXYBENZOYL)AMINO]-, N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
| Molecular Formula | C31H33N5O5 |
|---|---|
| Molecular Weight | 555.25 g/mol |
| LogP | 4.13842 |
| Topological Polar Surface Area | 123.46 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 555.24817 |
| Heavy Atoms | 41 |
| Complexity | 1621.0992 |
Chemical Identifiers
| CAS Number | 485810-18-2 |
|---|---|
| SMILES | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C3=CC=CC=C3NC(=O)C4=CC=C(C=C4)OC |
Product Overview
Ethyl 5-aminoisoxazole-3-carboxylate (CAS 485810-18-2), with molecular formula C31H33N5O5 and molecular weight 555.25 g/mol. IUPAC: N-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide.
Chemical Property Profile of Ethyl 5-aminoisoxazole-3-carboxylate
Property Insights of Ethyl 5-aminoisoxazole-3-carboxylate
The XLogP value of 4.13842 indicates that Ethyl 5-aminoisoxazole-3-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 5-aminoisoxazole-3-carboxylate. Following Lipinski's Rule of Five, Ethyl 5-aminoisoxazole-3-carboxylate has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl 5-aminoisoxazole-3-carboxylate?
The CAS number of Ethyl 5-aminoisoxazole-3-carboxylate is 485810-18-2.
What is the molecular formula of Ethyl 5-aminoisoxazole-3-carboxylate?
The molecular formula of Ethyl 5-aminoisoxazole-3-carboxylate is C31H33N5O5.
What is the molecular weight of Ethyl 5-aminoisoxazole-3-carboxylate?
The molecular weight of Ethyl 5-aminoisoxazole-3-carboxylate is 555.25 g/mol.
Where can I buy Ethyl 5-aminoisoxazole-3-carboxylate?
You can request a quote for Ethyl 5-aminoisoxazole-3-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 5-aminoisoxazole-3-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 5-aminoisoxazole-3-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.