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P-SCN-Bn-DOTA

CAT: 0013-GTR19244028-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19244028-01Size:500 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 chelating agent. p-SCN-Bn-DOTA can simultaneously chelate radionuclides and link monoclonal antibody for radioimmunoresearch of tumor.
CAS Number
127985-74-4
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 20.83 mg/mL (37.76 mM; Ultrasonic (<60°C)
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
Storage temperature: -20°C. Stability: ≥ 2 years
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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