Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride
TL;DR: Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride (CAS 108488-43-3) is a chemical compound with molecular formula C13H20ClNOS and molecular weight 273.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-[2-(diethylamino)ethyl] benzenecarbothioate;hydrochloride
Also Known As: Thiobenzoic acid O-2-(diethylamino)ethyl ester hydrochloride, BENZOIC ACID, THIO-, O-2-(DIETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE, O-(2-diethylaminoethyl) benzenecarbothioate hydrochloride, o-[2-(diethylamino)ethyl] benzenecarbothioate hydrochloride(1:1), O-[2-(Diethylamino)ethyl] benzenecarbothioate--hydrogen chloride (1/1)
| Molecular Formula | C13H20ClNOS |
|---|---|
| Molecular Weight | 273.10 g/mol |
| LogP | 3.14 |
| Topological Polar Surface Area | 44.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 273.0954 |
| Heavy Atoms | 17 |
| Complexity | 198.0 |
Chemical Identifiers
| CAS Number | 108488-43-3 |
|---|---|
| SMILES | CCN(CC)CCOC(=S)C1=CC=CC=C1.Cl |
| InChIKey | WJSMFPBTGWLQSR-UHFFFAOYSA-N |
Product Overview
Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride (CAS 108488-43-3), with molecular formula C13H20ClNOS and molecular weight 273.10 g/mol. IUPAC: O-[2-(diethylamino)ethyl] benzenecarbothioate;hydrochloride.
Chemical Property Profile of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride
Property Insights of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride
The XLogP value of 3.14 indicates that Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.6 Ų, Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride has 1 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 Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride?
The CAS number of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride is 108488-43-3.
What is the molecular formula of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride?
The molecular formula of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride is C13H20ClNOS.
What is the molecular weight of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride?
The molecular weight of Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride is 273.10 g/mol.
Where can I buy Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride?
You can request a quote for Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, thio-, O-2-(diethylamino)ethyl ester, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.