beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester
TL;DR: beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester (CAS 83129-89-9) is a chemical compound with molecular formula C8H16ClNO2S and molecular weight 225.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-[chlorosulfanyl(propan-2-yl)amino]propanoate
Also Known As: ethyl 3-[chlorosulfanyl(propan-2-yl)amino]propanoate, beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester, Ethyl 3-(chlorosulfanyl-propan-2-yl-amino)propanoate, Ethyl N-(chlorosulfanyl)-N-(propan-2-yl)-beta-alaninate, b-Alanine,N-(chlorothio)-N-(1-methylethyl)-, ethyl ester
| Molecular Formula | C8H16ClNO2S |
|---|---|
| Molecular Weight | 225.06 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 54.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 225.05902 |
| Heavy Atoms | 13 |
| Complexity | 155.0 |
Chemical Identifiers
| CAS Number | 83129-89-9 |
|---|---|
| SMILES | CCOC(=O)CCN(C(C)C)SCl |
| InChIKey | QQFIULJNMVXXQZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester (CAS 83129-89-9), with molecular formula C8H16ClNO2S and molecular weight 225.06 g/mol. IUPAC: ethyl 3-[chlorosulfanyl(propan-2-yl)amino]propanoate.
Chemical Property Profile of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester
Property Insights of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester. With a topological polar surface area (TPSA) of 54.8 Ų, beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl 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 beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester?
The CAS number of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester is 83129-89-9.
What is the molecular formula of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester?
The molecular formula of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester is C8H16ClNO2S.
What is the molecular weight of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester?
The molecular weight of beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester is 225.06 g/mol.
Where can I buy beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester?
You can request a quote for beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for beta-Alanine, N-(chlorothio)-N-(1-methylethyl)-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.