3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine
TL;DR: 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine (CAS 39223-04-6) is a chemical compound with molecular formula C12H22N2 and molecular weight 194.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine
Also Known As: EINECS 252-110-5, 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2h-azepine, 7-(azepane-1-yl)-3,4,5,6-tetrahydro-2H-azepine, 3',4,4',5,5',6,6',7-Octahydro-1(3H),7'-bi-2H-azepine, J2.966.765I
| Molecular Formula | C12H22N2 |
|---|---|
| Molecular Weight | 194.18 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 15.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 194.1783 |
| Heavy Atoms | 14 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 39223-04-6 |
|---|---|
| SMILES | C1CCCN(CC1)C2=NCCCCC2 |
| InChIKey | FWCBVOXJYYZVQD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine (CAS 39223-04-6), with molecular formula C12H22N2 and molecular weight 194.18 g/mol. IUPAC: 7-(azepan-1-yl)-3,4,5,6-tetrahydro-2H-azepine.
Chemical Property Profile of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine
Property Insights of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine. With a topological polar surface area (TPSA) of 15.6 Ų, 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine has 0 hydrogen bond donor(s) and 1 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 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine?
The CAS number of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine is 39223-04-6.
What is the molecular formula of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine?
The molecular formula of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine is C12H22N2.
What is the molecular weight of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine?
The molecular weight of 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine is 194.18 g/mol.
Where can I buy 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine?
You can request a quote for 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine?
Yes, KEHONG BIO provides custom synthesis services for 3',4,4',5,5',6,6',7-octahydro-1(3H),7'-bi-2H-azepine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.