1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
TL;DR: 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine (CAS 13958-79-7) is a chemical compound with molecular formula C16H17ClN2 and molecular weight 272.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
Also Known As: Clc1ccc(cc1)C2NCCNCc3ccccc23, 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine, 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine, 1-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-[2,5]benzodiazocine
| Molecular Formula | C16H17ClN2 |
|---|---|
| Molecular Weight | 272.11 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 24.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 272.10803 |
| Heavy Atoms | 19 |
| Complexity | 276.0 |
Chemical Identifiers
| CAS Number | 13958-79-7 |
|---|---|
| SMILES | C1CNC(C2=CC=CC=C2CN1)C3=CC=C(C=C3)Cl |
| InChIKey | BIRFBGKBJMZZJI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine (CAS 13958-79-7), with molecular formula C16H17ClN2 and molecular weight 272.11 g/mol. IUPAC: 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine.
Chemical Property Profile of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
Property Insights of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine. With a topological polar surface area (TPSA) of 24.1 Ų, 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine has 2 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 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
The CAS number of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine is 13958-79-7.
What is the molecular formula of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
The molecular formula of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine is C16H17ClN2.
What is the molecular weight of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
The molecular weight of 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine is 272.11 g/mol.
Where can I buy 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
You can request a quote for 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-Chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.