RefChem:1096328
TL;DR: RefChem:1096328 (CAS 52171-91-2) is a chemical compound with molecular formula C21H32ClNO2 and molecular weight 365.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
Also Known As: 1-(Ethoxycarbonylmethyl)-1-(3-(p-methylbenzyl)-2-butenyl)piperidinium chloride, Piperidinium, 1-(carboxymethyl)-1-(3-(p-methylbenzyl)-2-butenyl)-, chloride, ethyl ester, ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride, Piperidinium, 1-(2-ethoxy-2-oxoethyl)-1-[3-methyl-4-(4-methylphenyl)-2-butenyl]-, chloride, RefChem:1096328
| Molecular Formula | C21H32ClNO2 |
|---|---|
| Molecular Weight | 365.21 g/mol |
| LogP | 1.05162 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 365.21216 |
| Heavy Atoms | 25 |
| Complexity | 559.76373 |
Chemical Identifiers
| CAS Number | 52171-91-2 |
|---|---|
| SMILES | CCOC(=O)C[N+]1(CCCCC1)C/C=C(\C)/CC2=CC=C(C=C2)C.[Cl-] |
Product Overview
RefChem:1096328 (CAS 52171-91-2), with molecular formula C21H32ClNO2 and molecular weight 365.21 g/mol. IUPAC: ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
Chemical Property Profile of RefChem:1096328
Property Insights of RefChem:1096328
The XLogP value of 1.05162 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1096328. With a topological polar surface area (TPSA) of 26.3 Ų, RefChem:1096328 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1096328 has 0 hydrogen bond donor(s) and 2 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 RefChem:1096328?
The CAS number of RefChem:1096328 is 52171-91-2.
What is the molecular formula of RefChem:1096328?
The molecular formula of RefChem:1096328 is C21H32ClNO2.
What is the molecular weight of RefChem:1096328?
The molecular weight of RefChem:1096328 is 365.21 g/mol.
Where can I buy RefChem:1096328?
You can request a quote for RefChem:1096328 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1096328?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1096328 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.