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Chemical structure of p-SCN-Bn-NOTA trihydrochloride

GC74722

p-SCN-Bn-NOTA trihydrochloride

Also known as 2-[4,7-bis(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-1,4,7-triazonan-1-yl]acetic acid;trihydrochloride

p-SCN-Bn-NOTA (tridrochloride)is a bifunctional chelator (Bifunctional Chelator; BFC) and a macrocyclic NOTA derivative used for tumor pre-targeting

ChemicalCAS1583289-85-3MW559.89FormulaC20H29Cl3N4O6S
CAS number
1583289-85-3
Molecular weight
559.89
Formula
C20H29Cl3N4O6S
Solubility
DMSO ： 125 mg/mL (223·26 mM; Need ultrasonic)
InChIKey
UJYWTIBZBSADFF-UHFFFAOYSA-N
Catalogue number
GC74722
Brand
GLPBIO
Computed properties PubChem CID 168445885 · TPSA 166 Ų · H-bond donors 6 · H-bond acceptors 11
TPSA
166 Ų
H-bond donors
6
H-bond acceptors
11
Rotatable bonds
9
Heavy atoms
34

SMILES C1CN(CC(N(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O.Cl.Cl.Cl

Computed descriptors from PubChem (CID 168445885), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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