1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid

Base Information

• Chemical Name: 1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid
• CAS No.: 105394-74-9
• Molecular Formula: C18H21 N3 O8 S
• Molecular Weight: 439.44
• European Community (EC) Number: 635-166-9
• DSSTox Substance ID: DTXSID101313819
• Nikkaji Number: J584.380D
• Mol file: 105394-74-9.mol

Synonyms:105394-74-9;1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid;2-[[2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid;VHMWJVAFPCGUTJ-UHFFFAOYSA-N;Isothiocyanobenzyl EDTA;SCHEMBL1743117;DTXSID101313819;1-(p-isothiocyanatobenzyl)ethylenediaminetetraacetic acid;1-(p-isothiocyanatobenzyl) ethylenediaminetetra acetic acid;1-(4-Isothiocyanatobenzyl)ethylenediamine-n,n,n,n-tetraaceticacid;1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid, ~90% (HPLC);2,2',2'',2'''-(3-(4-isothiocyanatophenyl)propane-1,2-diyl)bis(azanetriyl)tetraacetic acid

Chemical Property of 1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N',N'-tetraacetic acid

Chemical Property:

• Boiling Point: 765.3±60.0 °C(Predicted)
• PKA: 1.78±0.10(Predicted)
• PSA: 200.13000
• Density: 1.43±0.1 g/cm3(Predicted)
• LogP: 0.27440
• Storage Temp.: −20°C
• XLogP3: -2.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 14
• Exact Mass: 439.10493581
• Heavy Atom Count: 30
• Complexity: 642

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Isothiocyanatobenzyl)ethylenediamine-N,N,N′,N′-tetraacetic acid ~90% (HPLC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)N=C=S