1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
TL;DR: 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane (CAS 162739-20-0) is a chemical compound with molecular formula C20H40N4O4 and molecular weight 400.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
Also Known As: DO2A-tert-butyl ester, 1,7-BIS(TERT-BUTOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE, Gadobutrol Impurity 101, di-tert-butyl 2,2'-(1,4,7,10-tetraazacyclododecane-1,7-diyl)diacetate, 1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid, 1,7-bis(1,1-dimethylethyl) ester
| Molecular Formula | C20H40N4O4 |
|---|---|
| Molecular Weight | 400.30 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 400.30496 |
| Heavy Atoms | 28 |
| Complexity | 430.0 |
Chemical Identifiers
| CAS Number | 162739-20-0 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CN1CCNCCN(CCNCC1)CC(=O)OC(C)(C)C |
| InChIKey | OERWIIJOLSXGAQ-UHFFFAOYSA-N |
Product Overview
1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane (CAS 162739-20-0), with molecular formula C20H40N4O4 and molecular weight 400.30 g/mol. IUPAC: tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
Chemical Property Profile of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
Property Insights of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane
The XLogP value of 1.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane. Following Lipinski's Rule of Five, 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane has 2 hydrogen bond donor(s) and 8 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 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane?
The CAS number of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane is 162739-20-0.
What is the molecular formula of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane?
The molecular formula of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane is C20H40N4O4.
What is the molecular weight of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane?
The molecular weight of 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane is 400.30 g/mol.
Where can I buy 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane?
You can request a quote for 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane?
Yes, KEHONG BIO provides custom synthesis services for 1,7-Bis(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.