Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester
TL;DR: Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester (CAS 67032-52-4) is a chemical compound with molecular formula C18H29NO2S and molecular weight 323.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(diethylamino)propyl 2-butylsulfanylbenzoate
Also Known As: gamma-Diethylaminopropyl o-butylthiobenzoate, o-(Butylthio)benzoic acid 3-(diethylamino)propyl ester, 3-(diethylamino)propyl 2-butylsulfanylbenzoate, 3-10-00-00231 (Beilstein Handbook Reference), BENZOIC ACID, o-(BUTYLTHIO)-, 3-(DIETHYLAMINO)PROPYL ESTER
| Molecular Formula | C18H29NO2S |
|---|---|
| Molecular Weight | 323.19 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 54.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 12 |
| Exact Mass | 323.1919 |
| Heavy Atoms | 22 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 67032-52-4 |
|---|---|
| SMILES | CCCCSC1=CC=CC=C1C(=O)OCCCN(CC)CC |
| InChIKey | VYQIIEXKJBPURE-UHFFFAOYSA-N |
Product Overview
Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester (CAS 67032-52-4), with molecular formula C18H29NO2S and molecular weight 323.19 g/mol. IUPAC: 3-(diethylamino)propyl 2-butylsulfanylbenzoate.
Chemical Property Profile of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester
Property Insights of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester
The XLogP value of 4.7 indicates that Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl 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)-, 3-(diethylamino)propyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl 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)-, 3-(diethylamino)propyl ester?
The CAS number of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester is 67032-52-4.
What is the molecular formula of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester?
The molecular formula of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester is C18H29NO2S.
What is the molecular weight of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester?
The molecular weight of Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester is 323.19 g/mol.
Where can I buy Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester?
You can request a quote for Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl 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)-, 3-(diethylamino)propyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, o-(butylthio)-, 3-(diethylamino)propyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.