RefChem:1096312
TL;DR: RefChem:1096312 (CAS 52171-87-6) is a chemical compound with molecular formula C18H25BrClNO2 and molecular weight 401.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 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-(methoxycarbonylmethyl)piperidinium chloride, Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(carboxymethyl)-, chloride, methyl ester, methyl 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-methoxy-2-oxoethyl)-, chloride, RefChem:1096312
| Molecular Formula | C18H25BrClNO2 |
|---|---|
| Molecular Weight | 401.08 g/mol |
| LogP | 0.7255 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 401.0757 |
| Heavy Atoms | 23 |
| Complexity | 527.5078 |
Chemical Identifiers
| CAS Number | 52171-87-6 |
|---|---|
| SMILES | COC(=O)C[N+]1(CCCCC1)C/C=C/CC2=CC=CC=C2Br.[Cl-] |
Product Overview
RefChem:1096312 (CAS 52171-87-6), with molecular formula C18H25BrClNO2 and molecular weight 401.08 g/mol. IUPAC: methyl 2-[1-[(E)-4-(2-bromophenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
Chemical Property Profile of RefChem:1096312
Property Insights of RefChem:1096312
The XLogP value of 0.7255 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1096312. With a topological polar surface area (TPSA) of 26.3 Ų, RefChem:1096312 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:1096312 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:1096312?
The CAS number of RefChem:1096312 is 52171-87-6.
What is the molecular formula of RefChem:1096312?
The molecular formula of RefChem:1096312 is C18H25BrClNO2.
What is the molecular weight of RefChem:1096312?
The molecular weight of RefChem:1096312 is 401.08 g/mol.
Where can I buy RefChem:1096312?
You can request a quote for RefChem:1096312 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1096312?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1096312 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.