Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester
TL;DR: Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester (CAS 101888-46-4) 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.
ethyl 1-(2-ethylsulfanylethyl)-4-phenylpiperidine-4-carboxylate
Also Known As: 4-22-00-01017 (Beilstein Handbook Reference), ISONIPECOTIC ACID, 1-(2-(ETHYLTHIO)ETHYL)-4-PHENYL-, ETHYL ESTER, 1-(2-(Ethylthio)ethyl)-4-phenylisonipecotic acid ethyl ester, ethyl 1-(2-ethylsulfanylethyl)-4-phenylpiperidine-4-carboxylate, ethyl 1-[2-(ethylsulfanyl)ethyl]-4-phenylpiperidine-4-carboxylate
| Molecular Formula | C18H27NO2S |
|---|---|
| Molecular Weight | 321.18 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 54.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 321.17624 |
| Heavy Atoms | 22 |
| Complexity | 334.0 |
Chemical Identifiers
| CAS Number | 101888-46-4 |
|---|---|
| SMILES | CCOC(=O)C1(CCN(CC1)CCSCC)C2=CC=CC=C2 |
| InChIKey | XYDWMDUXTKQWRR-UHFFFAOYSA-N |
Product Overview
Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester (CAS 101888-46-4), with molecular formula C18H27NO2S and molecular weight 321.18 g/mol. IUPAC: ethyl 1-(2-ethylsulfanylethyl)-4-phenylpiperidine-4-carboxylate.
Chemical Property Profile of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester
Property Insights of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester
The XLogP value of 3.5 indicates that Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl 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, Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl 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 Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester?
The CAS number of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester is 101888-46-4.
What is the molecular formula of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester?
The molecular formula of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester is C18H27NO2S.
What is the molecular weight of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester?
The molecular weight of Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester is 321.18 g/mol.
Where can I buy Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester?
You can request a quote for Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.