Identification Chemical Properties Supplier

147597-66-8

Name 2-(4-isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid
CAS 147597-66-8
Molecular Formula C20H26N4O6S
Molecular Weight 450.51
MOL File 147597-66-8.mol
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Chemical Properties

Boiling point  716.5±60.0 °C(Predicted)
density  1.37±0.1 g/cm3(Predicted)
pka 2.12±0.10(Predicted)
InChI InChI=1S/C20H26N4O6S/c25-18(26)11-22-5-6-23(12-19(27)28)10-17(24(8-7-22)13-20(29)30)9-15-1-3-16(4-2-15)21-14-31/h1-4,17H,5-13H2,(H,25,26)(H,27,28)(H,29,30)
InChIKey ABEIJMWLNYUWMD-UHFFFAOYSA-N
SMILES N1(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1CC1=CC=C(N=C=S)C=C1

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