Thiocaine hydrochloride
TL;DR: Thiocaine hydrochloride (CAS 5967-94-2) is a chemical compound with molecular formula C13H21ClN2OS and molecular weight 288.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-aminobenzoyl)sulfanylethyl-diethylazanium chloride
Also Known As: Thiocaine hydrochloride, Neocaine hydrochloride, p-Aminothiobenzoic acid S-(2-(diethylamino)ethyl) ester hydrochloride, 2-(4-aminobenzoyl)sulfanylethyl-diethylazanium chloride, Benzenecarbothioic acid, 4-amino-, S-(2-(diethylamino)ethyl) ester, monohydrochloride
| Molecular Formula | C13H21ClN2OS |
|---|---|
| Molecular Weight | 288.11 g/mol |
| LogP | -1.93 |
| Topological Polar Surface Area | 72.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 7 |
| Exact Mass | 288.10632 |
| Heavy Atoms | 18 |
| Complexity | 223.0 |
Chemical Identifiers
| CAS Number | 5967-94-2 |
|---|---|
| SMILES | CC[NH+](CC)CCSC(=O)C1=CC=C(C=C1)N.[Cl-] |
| InChIKey | UCJCCFMUYGVNNA-UHFFFAOYSA-N |
Product Overview
Thiocaine hydrochloride (CAS 5967-94-2), with molecular formula C13H21ClN2OS and molecular weight 288.11 g/mol. IUPAC: 2-(4-aminobenzoyl)sulfanylethyl-diethylazanium chloride.
Chemical Property Profile of Thiocaine hydrochloride
Property Insights of Thiocaine hydrochloride
The XLogP value of -1.93 indicates that Thiocaine hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 72.8 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiocaine hydrochloride. Following Lipinski's Rule of Five, Thiocaine hydrochloride has 2 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 Thiocaine hydrochloride?
The CAS number of Thiocaine hydrochloride is 5967-94-2.
What is the molecular formula of Thiocaine hydrochloride?
The molecular formula of Thiocaine hydrochloride is C13H21ClN2OS.
What is the molecular weight of Thiocaine hydrochloride?
The molecular weight of Thiocaine hydrochloride is 288.11 g/mol.
Where can I buy Thiocaine hydrochloride?
You can request a quote for Thiocaine hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiocaine hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Thiocaine hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.