2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid
TL;DR: 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid (CAS 147597-66-8) is a chemical compound with molecular formula C20H24N4O6S and molecular weight 448.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid
Also Known As: 2-(4-Ncs-Bz)-nota, (p-SCN-Bn)-NOTA, 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid, 2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid, 1H-1,4,7-triazonine-1,4,7-triacetic acid, hexahydro-2-((4-isothiocyanatophenyl)methyl)-
| Molecular Formula | C20H24N4O6S |
|---|---|
| Molecular Weight | 448.14 g/mol |
| LogP | 0.9766 |
| Topological Polar Surface Area | 133.98 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 448.14166 |
| Heavy Atoms | 31 |
| Complexity | 868.92596 |
Chemical Identifiers
| CAS Number | 147597-66-8 |
|---|---|
| SMILES | C1CN(/C=C\N(C(CN1CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O |
Product Overview
2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid (CAS 147597-66-8), with molecular formula C20H24N4O6S and molecular weight 448.14 g/mol. IUPAC: 2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid.
Chemical Property Profile of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid
Property Insights of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid
The XLogP value of 0.9766 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid. The TPSA of 133.98 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid. Following Lipinski's Rule of Five, 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid has 3 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 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid?
The CAS number of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid is 147597-66-8.
What is the molecular formula of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid?
The molecular formula of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid is C20H24N4O6S.
What is the molecular weight of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid?
The molecular weight of 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid is 448.14 g/mol.
Where can I buy 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid?
You can request a quote for 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.