1,4-二氮杂二环［2.2.2］辛烷
TL;DR: 1,4-二氮杂二环［2.2.2］辛烷 (CAS 280-57-9) is a chemical compound with molecular formula C6H12N2 and molecular weight 112.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4-二氮杂二环［2.2.2］辛烷
1,4-diazabicyclo[2.2.2]octane
Also Known As: Triethylenediamine, 1,4-Diazabicyclo[2.2.2]octane, Dabco, Dabco crystal, Dabco 33LV
| Molecular Formula | C6H12N2 |
|---|---|
| Molecular Weight | 112.10 g/mol |
| LogP | -0.2 |
| Topological Polar Surface Area | 6.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 112.10005 |
| Heavy Atoms | 8 |
| Complexity | 61.0 |
| Melting Point | 158 °C |
| Boiling Point | 174 °C |
| Density | 1.14 at 28 °C (Water = 1)[NITE; Chemical Risk Information Platform (CHRIP). Biodegradation and Bioconcentration. Ver 2006.01.30 Updated. National Institute of Technology and Evaluation. Tokyo, Japan. Thiodiethylene glycolBicyclo |
| Solubility | 13 g/100 g acetone at 25 °C; 51 g/100 g benzene at 25 °C; 77 g/100 g ethanol at 25 °C; 26.1 g/100 g methyl ethyl ketone at 25 °C |
| Flash Point | 62 °C |
| Vapor Pressure | 0.74 [mmHg] |
Chemical Identifiers
| CAS Number | 280-57-9 |
|---|---|
| SMILES | C1CN2CCN1CC2 |
| InChIKey | IMNIMPAHZVJRPE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4-二氮杂二环［2.2.2］辛烷 (CAS 280-57-9), with molecular formula C6H12N2 and molecular weight 112.10 g/mol. IUPAC: 1,4-diazabicyclo[2.2.2]octane.
Chemical Property Profile of 1,4-二氮杂二环［2.2.2］辛烷
Property Insights of 1,4-二氮杂二环［2.2.2］辛烷
The XLogP value of -0.2 indicates that 1,4-二氮杂二环［2.2.2］辛烷 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 6.5 Ų, 1,4-二氮杂二环［2.2.2］辛烷 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,4-二氮杂二环［2.2.2］辛烷 has 0 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 1,4-二氮杂二环［2.2.2］辛烷?
The CAS number of 1,4-二氮杂二环［2.2.2］辛烷 is 280-57-9.
What is the molecular formula of 1,4-二氮杂二环［2.2.2］辛烷?
The molecular formula of 1,4-二氮杂二环［2.2.2］辛烷 is C6H12N2.
What is the molecular weight of 1,4-二氮杂二环［2.2.2］辛烷?
The molecular weight of 1,4-二氮杂二环［2.2.2］辛烷 is 112.10 g/mol.
Where can I buy 1,4-二氮杂二环［2.2.2］辛烷?
You can request a quote for 1,4-二氮杂二环［2.2.2］辛烷 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4-二氮杂二环［2.2.2］辛烷?
Yes, KEHONG BIO provides custom synthesis services for 1,4-二氮杂二环［2.2.2］辛烷 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.