1,5-diazacyclooctane-N-monoacetic acid
TL;DR: 1,5-diazacyclooctane-N-monoacetic acid (CAS 61040-13-9) is a chemical compound with molecular formula C16H31Br3N4O4 and molecular weight 579.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
bis(2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid);trihydrobromide
Also Known As: 1,5-Diazacyclooctane-N-monoacetic acid, 1,5-Diazocine-1(2H)-acetic acid, hexahydro-, hydrobromide (2:3), 2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid;trihydrobromide, 2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid trihydrobromide, RefChem:73455
| Molecular Formula | C16H31Br3N4O4 |
|---|---|
| Molecular Weight | 579.99 g/mol |
| LogP | 1.4937 |
| Topological Polar Surface Area | 105.14 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 579.98956 |
| Heavy Atoms | 27 |
| Complexity | 413.38132 |
Chemical Identifiers
| CAS Number | 61040-13-9 |
|---|---|
| SMILES | C1CN(/C=C\CNC1)CC(=O)O.C1CN(/C=C\CNC1)CC(=O)O.Br.Br.Br |
Product Overview
1,5-diazacyclooctane-N-monoacetic acid (CAS 61040-13-9), with molecular formula C16H31Br3N4O4 and molecular weight 579.99 g/mol. IUPAC: bis(2-[(6Z)-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-yl]acetic acid);trihydrobromide.
Chemical Property Profile of 1,5-diazacyclooctane-N-monoacetic acid
Property Insights of 1,5-diazacyclooctane-N-monoacetic acid
The XLogP value of 1.4937 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,5-diazacyclooctane-N-monoacetic acid. The TPSA of 105.14 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,5-diazacyclooctane-N-monoacetic acid. Following Lipinski's Rule of Five, 1,5-diazacyclooctane-N-monoacetic acid has 4 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,5-diazacyclooctane-N-monoacetic acid?
The CAS number of 1,5-diazacyclooctane-N-monoacetic acid is 61040-13-9.
What is the molecular formula of 1,5-diazacyclooctane-N-monoacetic acid?
The molecular formula of 1,5-diazacyclooctane-N-monoacetic acid is C16H31Br3N4O4.
What is the molecular weight of 1,5-diazacyclooctane-N-monoacetic acid?
The molecular weight of 1,5-diazacyclooctane-N-monoacetic acid is 579.99 g/mol.
Where can I buy 1,5-diazacyclooctane-N-monoacetic acid?
You can request a quote for 1,5-diazacyclooctane-N-monoacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,5-diazacyclooctane-N-monoacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,5-diazacyclooctane-N-monoacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.