2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid
Basic information
- CAS
147597-66-8- Standard SMILES
O=C(O)CN1/C=C\N(CC(=O)O)C(Cc2ccc(N=C=S)cc2)CN(CC(=O)O)CC1- InChIKey
JDNCFHZWJCDPHS-FPLPWBNLSA-N- Molecular formula
- C20H24N4O6S
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.14165567
Overview
structure given in first source
Names & identifiers
- Preferred name
- 2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid
- IUPAC
- 2-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid
- English name
- (p-SCN-Bn)-NOTA
- Molecular formula
- C20H26N4O6S
- Molecular weight
- 450.51
Names & synonyms
2-(4-Ncs-Bz)-nota2-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acidRefChem:84441147597-66-82-[(8Z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acidSCHEMBL285250212-[4,7-bis(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-1,4,7-triazonan-1-yl]acetic acidNOTA-Bn-NCSNOTA-p-NCS-BnNOTA-p-SCN-Bn(p-SCN-Bn)-NOTAp-SCN-Bn-NOTA(B-605)
Show more names
2-(4-isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-tri...2-S-(4-Aminobenzyl)-1, 4, 7-triazacyclononane-1, 4, 7-triacetic acid2-S-(4-Isothiocyanatobenzyl)-1,4,7-triazacyclononane-1,4,7-triacetic acid, ≥94%
Database identifiers
- CAS
147597-66-8- PubChem CID
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 718
Physicochemical properties
- Boiling point
- 716.5 · 716.5±60.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 2.12 · 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
- FDA UNII
- 6 SP86BSL · LW6SP86BSL
Chemistry & industry
Applications
UsesModifications with bifunctional chelating agents (BFCA) like S-2-(4-isothiocyanatobenzyl)-1,4,7- triazacyclononane-1,4,7-triacetic acid( (p-SCN-Bn)-NOTA) allow the incorporation of radiometals for SPECT/PET-diagnostic (67Ga, 68Ga, 111In) or therapeutic (90Y) purposes.[1]
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