2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester
TL;DR: 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester (CAS 54966-47-1) is a chemical compound with molecular formula C12H10O3 and molecular weight 202.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4-oxo-4-phenylbut-2-ynoate
Also Known As: ethyl 4-oxo-4-phenylbut-2-ynoate, 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester, Ethyl 4-oxo-4-phenyl-2-butynoate, Ethyl 4-oxo-4-phenyl-2-butynoate #, 4-Oxo-4-phenyl-2-butynoic acid ethyl ester
| Molecular Formula | C12H10O3 |
|---|---|
| Molecular Weight | 202.06 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 202.06299 |
| Heavy Atoms | 15 |
| Complexity | 299.0 |
Chemical Identifiers
| CAS Number | 54966-47-1 |
|---|---|
| SMILES | CCOC(=O)C#CC(=O)C1=CC=CC=C1 |
| InChIKey | XGUAEEGZGYIHBV-UHFFFAOYSA-N |
Product Overview
2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester (CAS 54966-47-1), with molecular formula C12H10O3 and molecular weight 202.06 g/mol. IUPAC: ethyl 4-oxo-4-phenylbut-2-ynoate.
Chemical Property Profile of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester
Property Insights of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester has 0 hydrogen bond donor(s) and 3 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 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester?
The CAS number of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester is 54966-47-1.
What is the molecular formula of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester?
The molecular formula of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester is C12H10O3.
What is the molecular weight of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester?
The molecular weight of 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester is 202.06 g/mol.
Where can I buy 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester?
You can request a quote for 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for 2-Butynoic acid, 4-oxo-4-phenyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.