Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride
TL;DR: Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride (CAS 17612-90-7) is a chemical compound with molecular formula C9H12ClNOS and molecular weight 217.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-benzoylsulfanylethylazanium chloride
Also Known As: 2-benzoylsulfanylethylazanium;chloride, Thiobenzoic acid S-2-aminoethyl ester hydrochloride, 2-benzoylsulfanylethylazanium chloride, 2-benzoylsulfanylethylazanium,chloride, AI3-52529
| Molecular Formula | C9H12ClNOS |
|---|---|
| Molecular Weight | 217.03 g/mol |
| LogP | -2.19 |
| Topological Polar Surface Area | 70.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 217.0328 |
| Heavy Atoms | 13 |
| Complexity | 143.0 |
Chemical Identifiers
| CAS Number | 17612-90-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)SCC[NH3+].[Cl-] |
| InChIKey | ZGDMMDVDODBJGR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride (CAS 17612-90-7), with molecular formula C9H12ClNOS and molecular weight 217.03 g/mol. IUPAC: 2-benzoylsulfanylethylazanium chloride.
Chemical Property Profile of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride
Property Insights of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride
The XLogP value of -2.19 indicates that Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 70.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride. Following Lipinski's Rule of Five, Benzoic acid, thio-, S-2-aminoethyl 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-, S-2-aminoethyl ester, hydrochloride?
The CAS number of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride is 17612-90-7.
What is the molecular formula of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride?
The molecular formula of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride is C9H12ClNOS.
What is the molecular weight of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride?
The molecular weight of Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride is 217.03 g/mol.
Where can I buy Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride?
You can request a quote for Benzoic acid, thio-, S-2-aminoethyl 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-, S-2-aminoethyl ester, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, thio-, S-2-aminoethyl ester, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.