Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride
TL;DR: Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride (CAS 16994-52-8) is a chemical compound with molecular formula C11H16ClNOS and molecular weight 245.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(benzenecarbonothioyloxy)ethyl-dimethylazanium chloride
Also Known As: Thiobenzoic acid O-2-(dimethylamino)ethyl ester hydrochloride, BENZOIC ACID, THIO-, O-2-(DIMETHYLAMINO)ETHYL ESTER, HYDROCHLORIDE, 2-(benzenecarbonothioyloxy)ethyl-dimethylazanium chloride, RefChem:327964
| Molecular Formula | C11H16ClNOS |
|---|---|
| Molecular Weight | 245.06 g/mol |
| LogP | -2.47 |
| Topological Polar Surface Area | 45.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 245.06412 |
| Heavy Atoms | 15 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 16994-52-8 |
|---|---|
| SMILES | C[NH+](C)CCOC(=S)C1=CC=CC=C1.[Cl-] |
| InChIKey | OZPQYXUAARBWEY-UHFFFAOYSA-N |
Product Overview
Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride (CAS 16994-52-8), with molecular formula C11H16ClNOS and molecular weight 245.06 g/mol. IUPAC: 2-(benzenecarbonothioyloxy)ethyl-dimethylazanium chloride.
Chemical Property Profile of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride
Property Insights of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride
The XLogP value of -2.47 indicates that Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 45.8 Ų, Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, thio-, O-2-(dimethylamino)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-(dimethylamino)ethyl ester, hydrochloride?
The CAS number of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride is 16994-52-8.
What is the molecular formula of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride?
The molecular formula of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride is C11H16ClNOS.
What is the molecular weight of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride?
The molecular weight of Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride is 245.06 g/mol.
Where can I buy Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride?
You can request a quote for Benzoic acid, thio-, O-2-(dimethylamino)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-(dimethylamino)ethyl ester, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, thio-, O-2-(dimethylamino)ethyl ester, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.