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CI 966 hydrochloride

CAT: 0607-B6677-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B6677-50Size:50 mg
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Description
GABA transporter GAT-1 inhibitor
CAS Number
110283-66-4
Product Name Alternative
1-(2-(bis(4-(trifluoromethyl)phenyl)methoxy)ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
Field of Research
Membrane Transporter Ion Channel GABA Receptor
Purity
0.98
Form
White solid
Solubility
Soluble to 10 mM in ethanol and to 100 mM in DMSO
Smiles
FC(F)(C1=CC=C(C=C1)C(C2=CC=C(C(F)(F)F)C=C2)OCCN3CCC=C(C(O)=O)C3)F.Cl
Molecular Formula
C23H21F6NO3·HCl
Molecular Weight
509.87
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at RT.

Chemical Information

1-[2-[bis[4-(Trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
CAS Number110283-66-4
PubChem CID198692
IUPAC Name1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
Molecular FormulaC23H22ClF6NO3
Molecular Weight509.9
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity643
SMILES
C1CN(CC(=C1)C(=O)O)CCOC(C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F.Cl
InChI
InChI=1S/C23H21F6NO3.ClH/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32;/h2-10,20H,1,11-14H2,(H,31,32);1H
InChIKey
NUQWSOWKRTZJTO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-[bis[4-(Trifluoromethyl)phenyl]methoxy]ethyl]-1,2,5,6-tetrahydropyridine-3-carboxylic acid hydrochloride
CAS: 110283-66-4
CID: 198692
Formula: C23H22ClF6NO3
MW: 509.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass509.1192402
Monoisotopic Mass509.1192402
Topological Polar Surface Area49.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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