Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate
TL;DR: Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate (CAS 174137-97-4) is a chemical compound with molecular formula C18H35N3O4 and molecular weight 357.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate
Also Known As: NO2A-(t-Bu ester), NO2AtBu, NO2A(tBu), NOTA-BIS(T-BU ESTER), di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate
| Molecular Formula | C18H35N3O4 |
|---|---|
| Molecular Weight | 357.26 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 71.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 357.26276 |
| Heavy Atoms | 25 |
| Complexity | 401.0 |
Chemical Identifiers
| CAS Number | 174137-97-4 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CN1CCNCCN(CC1)CC(=O)OC(C)(C)C |
| InChIKey | KAGBCHRKKXTZOY-UHFFFAOYSA-N |
Product Overview
Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate (CAS 174137-97-4), with molecular formula C18H35N3O4 and molecular weight 357.26 g/mol. IUPAC: tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetate.
Chemical Property Profile of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate
Property Insights of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate. The TPSA of 71.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate. Following Lipinski's Rule of Five, Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate has 1 hydrogen bond donor(s) and 7 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 Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate?
The CAS number of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate is 174137-97-4.
What is the molecular formula of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate?
The molecular formula of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate is C18H35N3O4.
What is the molecular weight of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate?
The molecular weight of Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate is 357.26 g/mol.
Where can I buy Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate?
You can request a quote for Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate?
Yes, KEHONG BIO provides custom synthesis services for Di-tert-butyl 2,2'-(1,4,7-triazonane-1,4-diyl)diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.