RefChem:1096310
TL;DR: RefChem:1096310 (CAS 52171-88-7) is a chemical compound with molecular formula C21H31BrClNO2 and molecular weight 443.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-[1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
Also Known As: 1-(4-(o-Bromophenyl)-2-butenyl)-1-(butoxycarbonylmethyl)piperidinium chloride, Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(carboxymethyl)-, chloride, butyl ester, butyl 2-[1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride, Piperidinium, 1-[4-(2-bromophenyl)-2-butenyl]-1-(2-butoxy-2-oxoethyl)-, chloride, RefChem:1096310
| Molecular Formula | C21H31BrClNO2 |
|---|---|
| Molecular Weight | 443.12 g/mol |
| LogP | 1.8958 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 443.12268 |
| Heavy Atoms | 26 |
| Complexity | 570.88446 |
Chemical Identifiers
| CAS Number | 52171-88-7 |
|---|---|
| SMILES | CCCCOC(=O)C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Br.[Cl-] |
Product Overview
RefChem:1096310 (CAS 52171-88-7), with molecular formula C21H31BrClNO2 and molecular weight 443.12 g/mol. IUPAC: butyl 2-[1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
Chemical Property Profile of RefChem:1096310
Property Insights of RefChem:1096310
The XLogP value of 1.8958 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1096310. With a topological polar surface area (TPSA) of 26.3 Ų, RefChem:1096310 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1096310 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:1096310?
The CAS number of RefChem:1096310 is 52171-88-7.
What is the molecular formula of RefChem:1096310?
The molecular formula of RefChem:1096310 is C21H31BrClNO2.
What is the molecular weight of RefChem:1096310?
The molecular weight of RefChem:1096310 is 443.12 g/mol.
Where can I buy RefChem:1096310?
You can request a quote for RefChem:1096310 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1096310?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1096310 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.