RefChem:349735
TL;DR: RefChem:349735 (CAS 13451-62-2) is a chemical compound with molecular formula C27H40Cl3N3O2 and molecular weight 543.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 1-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate;trihydrochloride
Also Known As: Isonipecotic acid, 1-(beta-(4-methyl-1-piperazinyl)phenethyl)-4-phenyl-, ethyl ester, trihydrochloride, ethyl 1-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate trihydrochloride, ETHYL1-[2-(4-METHYLPIPERAZIN-1-YL)-2-PHENYLETHYL]-4-PHENYLPIPERIDINE-4-CARBOXYLATE TRIHYDROCHLORIDE, ethyl1-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate, ISONIPECOTIC ACID, 1-(beta-(4-METHYL-1-PIPERAZINYL)PHENETHYL)-4-PHENYL-, ETHYL E
| Molecular Formula | C27H40Cl3N3O2 |
|---|---|
| Molecular Weight | 543.22 g/mol |
| LogP | 4.84 |
| Topological Polar Surface Area | 36.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 543.2186 |
| Heavy Atoms | 35 |
| Complexity | 569.0 |
Chemical Identifiers
| CAS Number | 13451-62-2 |
|---|---|
| SMILES | CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC=CC=C4.Cl.Cl.Cl |
| InChIKey | SKBFVALEQIENFL-UHFFFAOYSA-N |
Product Overview
RefChem:349735 (CAS 13451-62-2), with molecular formula C27H40Cl3N3O2 and molecular weight 543.22 g/mol. IUPAC: ethyl 1-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate;trihydrochloride.
Chemical Property Profile of RefChem:349735
Property Insights of RefChem:349735
The XLogP value of 4.84 indicates that RefChem:349735 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.0 Ų, RefChem:349735 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:349735 has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:349735?
The CAS number of RefChem:349735 is 13451-62-2.
What is the molecular formula of RefChem:349735?
The molecular formula of RefChem:349735 is C27H40Cl3N3O2.
What is the molecular weight of RefChem:349735?
The molecular weight of RefChem:349735 is 543.22 g/mol.
Where can I buy RefChem:349735?
You can request a quote for RefChem:349735 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:349735?
Yes, KEHONG BIO provides custom synthesis services for RefChem:349735 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.