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Brasofensine sulfate

CAT: 0013-GTR19198495-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198495-01Size:25 mg
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Description
Brasofensine sulfate is a selective dopamine transporter (DAT) inhibitor. This small molecule is utilized in neuroscience research to study dopaminergic signaling, with applications in both in vitro binding assays and in vivo models of dopamine-related behaviors.
CAS Number
171655-92-8
Field of Research
Neuroscience
Smiles
S (=O) (=O) (O) O.C (=N/OC) \[C@@H]1[C@H] (C[C@]2 (N (C) [C@@]1 (CC2) [H]) [H]) C3=CC (Cl) =C (Cl) C=C3
Molecular Formula
C16H22Cl2N2O5S
Molecular Weight
425.33
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Brasofensine (sulfate)
CAS Number171655-92-8
PubChem CID9690125
IUPAC Name(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine;sulfuric acid
Molecular FormulaC16H22Cl2N2O5S
Molecular Weight425.3
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity474
SMILES
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC.OS(=O)(=O)O
InChI
InChI=1S/C16H20Cl2N2O.H2O4S/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10;1-5(2,3)4/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3;(H2,1,2,3,4)/b19-9+;/t11-,12+,13+,16+;/m0./s1
InChIKey
MOYPZNPGNIZILM-NPJZCEOMSA-N
Chemical Structure
2D Structure
2D structure of Brasofensine (sulfate)
CAS: 171655-92-8
CID: 9690125
Formula: C16H22Cl2N2O5S
MW: 425.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight425.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass424.0626484
Monoisotopic Mass424.0626484
Topological Polar Surface Area108 Ų
Heavy Atom Count26
Formal Charge0
Complexity474
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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