RefChem:1056496
TL;DR: RefChem:1056496 (CAS 59083-81-7) is a chemical compound with molecular formula C18H23ClN2O6 and molecular weight 398.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;ethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
Also Known As: 1-Piperazinecarboxylic acid, 4-((3-chlorophenyl)methyl)-, ethyl ester, (Z)-2-butenedioate (1:1), (E)-but-2-enedioic acid; ethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate, RefChem:1056496
| Molecular Formula | C18H23ClN2O6 |
|---|---|
| Molecular Weight | 398.12 g/mol |
| LogP | 2.3259 |
| Topological Polar Surface Area | 107.38 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 398.12445 |
| Heavy Atoms | 27 |
| Complexity | 655.5706 |
Chemical Identifiers
| CAS Number | 59083-81-7 |
|---|---|
| SMILES | CCOC(=O)N1CCN(CC1)CC2=CC(=CC=C2)Cl.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1056496 (CAS 59083-81-7), with molecular formula C18H23ClN2O6 and molecular weight 398.12 g/mol. IUPAC: (E)-but-2-enedioic acid;ethyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate.
Chemical Property Profile of RefChem:1056496
Property Insights of RefChem:1056496
The XLogP value of 2.3259 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1056496. The TPSA of 107.38 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1056496. Following Lipinski's Rule of Five, RefChem:1056496 has 2 hydrogen bond donor(s) and 5 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:1056496?
The CAS number of RefChem:1056496 is 59083-81-7.
What is the molecular formula of RefChem:1056496?
The molecular formula of RefChem:1056496 is C18H23ClN2O6.
What is the molecular weight of RefChem:1056496?
The molecular weight of RefChem:1056496 is 398.12 g/mol.
Where can I buy RefChem:1056496?
You can request a quote for RefChem:1056496 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1056496?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1056496 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.