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P-SCN-Bn-DOTA

CAT: 0013-GTR19189764-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189764-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
P-SCN-Bn-DOTA is a bifunctional chelator for conjugating monoclonal antibodies with radionuclides. This conjugate serves as a versatile tracer, enabling precise tumor targeting for applications in radioimmunoassays (in vitro) and radiation-guided surgery (in vivo) .
CAS Number
127985-74-4
Product Name Alternative
PSCNBnDOTA, P-SCN-Bn-DOTA, p SCN Bn DOTA
Purity
95.03% (May vary between batches)
Solubility
DMSO: < 1 mg/mL (insoluble or slightly soluble)
Smiles
OC (=O) CN1CCN (CC (O) =O) CCN (CC (O) =O) C (Cc2ccc (cc2) N=C=S) CN (CC (O) =O) CC1
Molecular Formula
C24H33N5O8S
Molecular Weight
551.61
Storage Conditions
Powder: -20°C for 3 years. In solvent: -80°C for 1 year. Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

(p-SCN-Bn)-dota
CAS Number127985-74-4
PubChem CID10123265
IUPAC Name2-[4,7,10-tris(carboxymethyl)-6-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC24H33N5O8S
Molecular Weight551.6
XLogP-7.2
Topological Polar Surface Area207
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity863
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
Chemical Structure
2D Structure
2D structure of (p-SCN-Bn)-dota
CAS: 127985-74-4
CID: 10123265
Formula: C24H33N5O8S
MW: 551.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.6
XLogP3-7.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass551.20498420
Monoisotopic Mass551.20498420
Topological Polar Surface Area207 Ų
Heavy Atom Count38
Formal Charge0
Complexity863
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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