Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride
TL;DR: Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride (CAS 109506-39-0) is a chemical compound with molecular formula C13H18ClNO2S and molecular weight 287.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-(2-morpholin-4-ium-4-ylethyl) benzenecarbothioate chloride
Also Known As: Thiobenzoic acid O-2-morpholinoethyl ester hydrochloride, BENZOIC ACID, THIO-, O-2-MORPHOLINOETHYL ESTER, HYDROCHLORIDE, 4-Morpholineethanol,4-benzenecarbothioate, hydrochloride (1:1), 4-{2-[(phenylcarbothioyl)oxy]ethyl}morpholin-4-ium chloride, O-(2-morpholin-4-ium-4-ylethyl) benzenecarbothioate chloride
| Molecular Formula | C13H18ClNO2S |
|---|---|
| Molecular Weight | 287.07 g/mol |
| LogP | -2.7 |
| Topological Polar Surface Area | 55.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 287.07468 |
| Heavy Atoms | 18 |
| Complexity | 236.0 |
Chemical Identifiers
| CAS Number | 109506-39-0 |
|---|---|
| SMILES | C1COCC[NH+]1CCOC(=S)C2=CC=CC=C2.[Cl-] |
| InChIKey | BYDSAXGPOLGRNH-UHFFFAOYSA-N |
Product Overview
Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride (CAS 109506-39-0), with molecular formula C13H18ClNO2S and molecular weight 287.07 g/mol. IUPAC: O-(2-morpholin-4-ium-4-ylethyl) benzenecarbothioate chloride.
Chemical Property Profile of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride
Property Insights of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride
The XLogP value of -2.7 indicates that Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 55.0 Ų, Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride has 1 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 Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride?
The CAS number of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride is 109506-39-0.
What is the molecular formula of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride?
The molecular formula of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride is C13H18ClNO2S.
What is the molecular weight of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride?
The molecular weight of Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride is 287.07 g/mol.
Where can I buy Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride?
You can request a quote for Benzoic acid, thio-, O-2-morpholinoethyl 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-morpholinoethyl ester, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, thio-, O-2-morpholinoethyl ester, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.