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Bay 59-3074

CAT: 1410-M14399-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M14399-02Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent, selective cannabinoid CB1/CB2 receptor partial agonist with Ki of 48.3, and 45.5 nM for human CB1 and human CB2 receptors, respectively.
CAS Number
406205-74-1
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
453.3555
Molecular Formula
C18H13F6NO4S
Notes
Research use only, not for human use.
Receptor
CB1|CB2

Chemical Information

3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl-4,4,4-trifluoro-1-butanesulfonate

4,4,4-trifluoro-1-butanesulfonic acid is an aromatic ether.

CAS Number406205-74-1
PubChem CID10479060
IUPAC Name[3-[2-cyano-3-(trifluoromethyl)phenoxy]phenyl] 4,4,4-trifluorobutane-1-sulfonate
Molecular FormulaC18H13F6NO4S
Molecular Weight453.4
XLogP5.4
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity709
SMILES
C1=CC(=CC(=C1)OS(=O)(=O)CCCC(F)(F)F)OC2=CC=CC(=C2C#N)C(F)(F)F
InChI
InChI=1S/C18H13F6NO4S/c19-17(20,21)8-3-9-30(26,27)29-13-5-1-4-12(10-13)28-16-7-2-6-15(14(16)11-25)18(22,23)24/h1-2,4-7,10H,3,8-9H2
InChIKey
LWUSZIVDPJPVBW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl-4,4,4-trifluoro-1-butanesulfonate
CAS: 406205-74-1
CID: 10479060
Formula: C18H13F6NO4S
MW: 453.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.4
XLogP35.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass453.04694804
Monoisotopic Mass453.04694804
Topological Polar Surface Area84.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A16328-100Bay 59-3074 100mg
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