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Brasofensine

CAT: 0498-bs-6772C-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-6772C-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
171655-91-7
Conjugation
Unconjugated
Purity
98
Buffer
Powder
Solubility
Soluble in DMSO, not in water
Smiles
CO/N=C/[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1C=C(Cl)C(Cl)=CC=1)N2C
Molecular Formula
C16 H20 Cl2 N2 O
Molecular Weight
327.25
InChI
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16 (20) 13 (9-19-21-2) 12 (8-11) 10-3-5-14 (17) 15 (18) 7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1
Storage Conditions
Store in dry, dark place at -20C for 1 year.
Shelf Life
1 year
Appearance
Solid Power.

Chemical Information

Brasofensine

Brasofensine is an orally administered dopamine reuptake inhibitor being developed for the treatment of Parkinson's Disease. Phase I/II trials for brasofensine have been completed in the U.K. In November 2001, NeuroSearch confirmed that the drug's development was discontinued in favor of NS 2230.

CAS Number171655-91-7
PubChem CID9614919
IUPAC Name(E)-1-[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.2
XLogP4.1
Topological Polar Surface Area24.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity392
SMILES
CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC
InChI
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1
InChIKey
NRLIFEGHTNUYFL-QJDHNRDASA-N
Chemical Structure
2D Structure
2D structure of Brasofensine
CAS: 171655-91-7
CID: 9614919
Formula: C16H20Cl2N2O
MW: 327.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight327.2
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass326.0952687
Monoisotopic Mass326.0952687
Topological Polar Surface Area24.8 Ų
Heavy Atom Count21
Formal Charge0
Complexity392
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-120206Brasofensine
HY-120206BBrasofensine (sulfate)
HY-120206ABrasofensine (maleate)
MBS5776088Brasofensine sulfate
GTR19198494-01Brasofensine Maleate

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