Isothiocyanobenzyl EDTA
TL;DR: Isothiocyanobenzyl EDTA (CAS 105394-74-9) is a chemical compound with molecular formula C18H21N3O8S and molecular weight 439.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
Also Known As: Isothiocyanatobenzyl-EDTA, Isothiocyanobenzyl EDTA, isothiocyanatobenzyl edta, 1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid, 1-(p-isothiocyanatobenzyl)ethylenediaminetetraacetic acid
| Molecular Formula | C18H21N3O8S |
|---|---|
| Molecular Weight | 439.10 g/mol |
| LogP | 0.2744 |
| Topological Polar Surface Area | 168.04 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 14 |
| Exact Mass | 439.10495 |
| Heavy Atoms | 30 |
| Complexity | 791.22534 |
Chemical Identifiers
| CAS Number | 105394-74-9 |
|---|---|
| SMILES | C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S |
Product Overview
Isothiocyanobenzyl EDTA (CAS 105394-74-9), with molecular formula C18H21N3O8S and molecular weight 439.10 g/mol. IUPAC: 2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid.
Chemical Property Profile of Isothiocyanobenzyl EDTA
Property Insights of Isothiocyanobenzyl EDTA
The XLogP value of 0.2744 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isothiocyanobenzyl EDTA. The TPSA of 168.04 Ų indicates high polarity, suggesting Isothiocyanobenzyl EDTA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Isothiocyanobenzyl EDTA has 4 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 Isothiocyanobenzyl EDTA?
The CAS number of Isothiocyanobenzyl EDTA is 105394-74-9.
What is the molecular formula of Isothiocyanobenzyl EDTA?
The molecular formula of Isothiocyanobenzyl EDTA is C18H21N3O8S.
What is the molecular weight of Isothiocyanobenzyl EDTA?
The molecular weight of Isothiocyanobenzyl EDTA is 439.10 g/mol.
Where can I buy Isothiocyanobenzyl EDTA?
You can request a quote for Isothiocyanobenzyl EDTA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isothiocyanobenzyl EDTA?
Yes, KEHONG BIO provides custom synthesis services for Isothiocyanobenzyl EDTA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.