p-SCN-Bn-DOTA - CAS 127985-74-4
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p-SCN-Bn-DOTA - CAS 127985-74-4 Catalog number: BADC-01403

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p-SCN-Bn-DOTA is an impurity of Gadoteridol, which is a gadolinium-based MRI contrast agent used in central nervous system imaging.

Category
ADCs Linker
Product Name
p-SCN-Bn-DOTA
CAS
127985-74-4
Catalog Number
BADC-01403
Molecular Formula
C24H33N5O8S
Molecular Weight
551.61
p-SCN-Bn-DOTA

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Description
p-SCN-Bn-DOTA is an impurity of Gadoteridol, which is a gadolinium-based MRI contrast agent used in central nervous system imaging.
Synonyms
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, 2-[(4-isothiocyanatophenyl)methyl]-; 2-(4-isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid; 2,2',2'',2'''-[2-(4-Isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetrayl]tetraacetic acid; S-2-(4-isothiocyanatobenzyl)-1,4,7,10-tetraazacyclododecane tetraacetic acid; Gadobutrol Impurity 33
IUPAC Name
2-[4,7,10-tris(carboxymethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Canonical SMILES
C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)N=C=S)CC(=O)O)CC(=O)O
InChI
InChI=1S/C24H33N5O8S/c30-21(31)13-26-5-6-27(14-22(32)33)9-10-29(16-24(36)37)20(12-28(8-7-26)15-23(34)35)11-18-1-3-19(4-2-18)25-17-38/h1-4,20H,5-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKey
UDOPJKHABYSVIX-UHFFFAOYSA-N
Density
1.39±0.1 g/cm3 (Predicted)
Purity
98%
Quantity
Data not available, please inquire.
Boiling Point
826.9±65.0°C (Predicted)
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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