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LY 487379 hydrochloride

CAT: 0607-B7342-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B7342-10Size:10 mg
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Description
Positive allosteric modulator of mGlu2 receptors
CAS Number
353229-59-1
Product Name Alternative
2,2,2-trifluoro-N-(4-(2-methoxyphenoxy)phenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide hydrochloride
Field of Research
Neuroscience GluR
Purity
0.98
Form
Pale yellow solid
Solubility
<48.89mg/ml in DMSO; <24.45mg/ml in ethanol
Smiles
FC(F)(CS(=O)(N(C(C=C1)=CC=C1OC2=CC=CC=C2OC)CC3=CC=CN=C3)=O)F.Cl
Molecular Formula
C21H19F3N2O4S·HCl
Molecular Weight
488.91
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

LY-487379 hydrochloride
CAS Number353229-59-1
PubChem CID56972206
IUPAC Name2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide;hydrochloride
Molecular FormulaC21H20ClF3N2O4S
Molecular Weight488.9
Topological Polar Surface Area77.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity648
SMILES
COC1=CC=CC=C1OC2=CC=C(C=C2)N(CC3=CN=CC=C3)S(=O)(=O)CC(F)(F)F.Cl
InChI
InChI=1S/C21H19F3N2O4S.ClH/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24;/h2-13H,14-15H2,1H3;1H
InChIKey
LPWFRDWTOKLHJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of LY-487379 hydrochloride
CAS: 353229-59-1
CID: 56972206
Formula: C21H20ClF3N2O4S
MW: 488.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass488.0784405
Monoisotopic Mass488.0784405
Topological Polar Surface Area77.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity648
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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