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Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate
TL;DR: Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate (CAS 28083-98-9) is a chemical compound with molecular formula C7H16NO5PS and molecular weight 257.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3-ethoxy-3-oxopropyl)amino]ethylsulfanylphosphonic acid
Also Known As: NCIOpen2_006858, ethyl n-[2-(phosphonosulfanyl)ethyl]-, A-alaninate, Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate, ethyl 3-((2-(phosphonothio)ethyl)amino)propanoate
| Molecular Formula | C7H16NO5PS |
|---|---|
| Molecular Weight | 257.05 g/mol |
| LogP | -3.7 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 257.04868 |
| Heavy Atoms | 15 |
| Complexity | 231.0 |
Chemical Identifiers
| CAS Number | 28083-98-9 |
|---|---|
| SMILES | CCOC(=O)CCNCCSP(=O)(O)O |
| InChIKey | UUJWOARXNRZEAU-UHFFFAOYSA-N |
Product Overview
Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate (CAS 28083-98-9), with molecular formula C7H16NO5PS and molecular weight 257.05 g/mol. IUPAC: 2-[(3-ethoxy-3-oxopropyl)amino]ethylsulfanylphosphonic acid.
Chemical Property Profile of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate
Property Insights of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate
The XLogP value of -3.7 indicates that Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 121.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate. Following Lipinski's Rule of Five, Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate has 3 hydrogen bond donor(s) and 7 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 Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate?
The CAS number of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate is 28083-98-9.
What is the molecular formula of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate?
The molecular formula of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate is C7H16NO5PS.
What is the molecular weight of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate?
The molecular weight of Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate is 257.05 g/mol.
Where can I buy Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate?
You can request a quote for Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl N-[2-(phosphonosulfanyl)ethyl]-beta-alaninate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.