Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester
TL;DR: Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester (CAS 67032-53-5) is a chemical compound with molecular formula C18H27NO2S and molecular weight 321.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-piperidin-1-ylethyl 2-butylsulfanylbenzoate
Also Known As: beta-Piperidinoethyl o-butylthiobenzoate, o-(Butylthio)benzoic acid 2-piperidinoethyl ester, 2-Piperidinoethyl=o-(butylthio)benzoate, 2-(Piperidin-1-yl)ethyl 2-(butylsulfanyl)benzoate, 2-piperidin-1-ylethyl 2-butylsulfanylbenzoate
| Molecular Formula | C18H27NO2S |
|---|---|
| Molecular Weight | 321.18 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 54.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 321.17624 |
| Heavy Atoms | 22 |
| Complexity | 318.0 |
Chemical Identifiers
| CAS Number | 67032-53-5 |
|---|---|
| SMILES | CCCCSC1=CC=CC=C1C(=O)OCCN2CCCCC2 |
| InChIKey | PDFZQDDWVJHHKB-UHFFFAOYSA-N |
Product Overview
Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester (CAS 67032-53-5), with molecular formula C18H27NO2S and molecular weight 321.18 g/mol. IUPAC: 2-piperidin-1-ylethyl 2-butylsulfanylbenzoate.
Chemical Property Profile of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester
Property Insights of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester
The XLogP value of 4.4 indicates that Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.8 Ų, Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester has 0 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, o-(butylthio)-, 2-piperidinoethyl ester?
The CAS number of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester is 67032-53-5.
What is the molecular formula of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester?
The molecular formula of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester is C18H27NO2S.
What is the molecular weight of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester?
The molecular weight of Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester is 321.18 g/mol.
Where can I buy Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester?
You can request a quote for Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, o-(butylthio)-, 2-piperidinoethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.