2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
TL;DR: 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid (CAS 141849-44-7) is a chemical compound with molecular formula C23H30N4O5S and molecular weight 474.1937 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
N-[2-(diacetylamino)-3-(4-isothiocyanatophenyl)propyl]-N-[2-(diacetylamino)propyl]acetamide
Also Known As: Mx-Dtpa, 1B4M-Dtpa, 2-(p-Scn-Bz)-6-methyl-dtpa, 2-6-methyldiethylenetriaminepentaaceticacid, J3.090.313G
Technical Specifications
| Molecular Formula | C23H30N4O5S |
| Molecular Weight | 474.1937 g/mol |
| XLogP | 2.1 |
| Topological Polar Surface Area (TPSA) | 140.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 474.1937 Da |
| Heavy Atoms | 33 |
| Complexity | 775.0 |
| SMILES | CC(CN(CC(CC1=CC=C(C=C1)N=C=S)N(C(=O)C)C(=O)C)C(=O)C)N(C(=O)C)C(=O)C |
| InChIKey | XKWMWKSTOBNCPW-UHFFFAOYSA-N |
Chemical Property Profile of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
Property Insights of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid. The TPSA of 140.0 Ų indicates high polarity, suggesting 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid?
The CAS number of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid is 141849-44-7.
What is the molecular formula of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid?
The molecular formula of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid is C23H30N4O5S.
What is the molecular weight of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid?
The molecular weight of 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid is 474.1937 g/mol.
Where can I buy 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid?
You can request a quote for 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid?
Yes, CoreyChem provides custom synthesis services for 2-(4-Isothiocyanatobenzyl)-6-methyldiethylenetriaminepentaacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.