氮杂环庚烷
TL;DR: 氮杂环庚烷 (CAS 111-49-9) is a chemical compound with molecular formula C6H13N and molecular weight 99.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
氮杂环庚烷
azepane
Also Known As: Hexamethyleneimine, Azepane, Hexahydroazepine, Perhydroazepine, Homopiperidine
| Molecular Formula | C6H13N |
|---|---|
| Molecular Weight | 99.10 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 12.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 99.1048 |
| Heavy Atoms | 7 |
| Complexity | 37.0 |
| Melting Point | -37 °C |
| Boiling Point | 132.2 °C at 760 mmHg |
| Density | 0.88 at 20.0 °C - Less dense than water; will float |
| Solubility | Very soluble in ethanol and ethyl ether |
| Flash Point | 37.2 °C |
| Vapor Pressure | 217.14 mmHg |
Chemical Identifiers
| CAS Number | 111-49-9 |
|---|---|
| SMILES | C1CCCNCC1 |
| InChIKey | ZSIQJIWKELUFRJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
氮杂环庚烷 (CAS 111-49-9), with molecular formula C6H13N and molecular weight 99.10 g/mol. IUPAC: azepane.
Chemical Property Profile of 氮杂环庚烷
Property Insights of 氮杂环庚烷
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 氮杂环庚烷. With a topological polar surface area (TPSA) of 12.0 Ų, 氮杂环庚烷 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 氮杂环庚烷 has 1 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 氮杂环庚烷?
The CAS number of 氮杂环庚烷 is 111-49-9.
What is the molecular formula of 氮杂环庚烷?
The molecular formula of 氮杂环庚烷 is C6H13N.
What is the molecular weight of 氮杂环庚烷?
The molecular weight of 氮杂环庚烷 is 99.10 g/mol.
Where can I buy 氮杂环庚烷?
You can request a quote for 氮杂环庚烷 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 氮杂环庚烷?
Yes, KEHONG BIO provides custom synthesis services for 氮杂环庚烷 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.