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1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester
TL;DR: 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester (CAS 587852-85-5) is a chemical compound with molecular formula C18H20ClN3O5S and molecular weight 425.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate
Also Known As: 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester, tert-butyl 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate, Tert-butyl 4-(3-chloro-6-nitro-benzothiophene-2-carbonyl)piperazine-1-carboxylate, tert-butyl 4-[(3-chloro-6-nitro-1-benzothien-2-yl)carbonyl]-1-piperazinecarboxylate, tert-butyl 4-[(3-chloro-6-nitro-1-benzothiophen-2-yl)carbonyl]piperazine-1-carboxylate
| Molecular Formula | C18H20ClN3O5S |
|---|---|
| Molecular Weight | 425.08 g/mol |
| LogP | 4.1558 |
| Topological Polar Surface Area | 92.99 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 425.0812 |
| Heavy Atoms | 28 |
| Complexity | 944.5795 |
Chemical Identifiers
| CAS Number | 587852-85-5 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl |
Product Overview
1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester (CAS 587852-85-5), with molecular formula C18H20ClN3O5S and molecular weight 425.08 g/mol. IUPAC: tert-butyl 4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazine-1-carboxylate.
Chemical Property Profile of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester
Property Insights of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester
The XLogP value of 4.1558 indicates that 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.99 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester. Following Lipinski's Rule of Five, 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester has 0 hydrogen bond donor(s) and 6 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 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester?
The CAS number of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester is 587852-85-5.
What is the molecular formula of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester?
The molecular formula of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester is C18H20ClN3O5S.
What is the molecular weight of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester?
The molecular weight of 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester is 425.08 g/mol.
Where can I buy 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester?
You can request a quote for 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester?
Yes, KEHONG BIO provides custom synthesis services for 1-Piperazinecarboxylicacid,4-[ carbonyl]-,1,1-dimethylethylester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.