(S)-2-(4-nitrobenzyl)-DOTA
TL;DR: (S)-2-(4-nitrobenzyl)-DOTA (CAS 116052-88-1) is a chemical compound with molecular formula C23H33N5O10 and molecular weight 539.2227 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-[(6S)-4,7,10-tris(carboxymethyl)-6-[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Also Known As: p-NO2-Bn-DOTA, Nitrobenzyl-dota, (S)-2-(4-nitrobenzyl)-DOTA, p-NO2-Bn-DOTA(B-199), HY-W782075
Technical Specifications
| Molecular Formula | C23H33N5O10 |
| Molecular Weight | 539.2227 g/mol |
| XLogP | -8.7 |
| Topological Polar Surface Area (TPSA) | 208.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 539.2227 Da |
| Heavy Atoms | 38 |
| Complexity | 830.0 |
| SMILES | C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O |
| InChIKey | SQWOBSHRAUJBNP-IBGZPJMESA-N |
Chemical Property Profile of (S)-2-(4-nitrobenzyl)-DOTA
Property Insights of (S)-2-(4-nitrobenzyl)-DOTA
The XLogP value of -8.7 indicates that (S)-2-(4-nitrobenzyl)-DOTA is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 208.0 Ų indicates high polarity, suggesting (S)-2-(4-nitrobenzyl)-DOTA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, (S)-2-(4-nitrobenzyl)-DOTA has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of (S)-2-(4-nitrobenzyl)-DOTA?
The CAS number of (S)-2-(4-nitrobenzyl)-DOTA is 116052-88-1.
What is the molecular formula of (S)-2-(4-nitrobenzyl)-DOTA?
The molecular formula of (S)-2-(4-nitrobenzyl)-DOTA is C23H33N5O10.
What is the molecular weight of (S)-2-(4-nitrobenzyl)-DOTA?
The molecular weight of (S)-2-(4-nitrobenzyl)-DOTA is 539.2227 g/mol.
Where can I buy (S)-2-(4-nitrobenzyl)-DOTA?
You can request a quote for (S)-2-(4-nitrobenzyl)-DOTA directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (S)-2-(4-nitrobenzyl)-DOTA?
Yes, CoreyChem provides custom synthesis services for (S)-2-(4-nitrobenzyl)-DOTA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.