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XEN445

CAT: 0607-B4663-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-B4663-10Size:10 mg
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Description
Endothelial lipase(EL) inhibitor
CAS Number
1515856-92-4
Product Name Alternative
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
Field of Research
Others
Purity
0.9922
Form
A crystalline solid
Solubility
insoluble in H2O; ≥26.5 mg/mL in EtOH; ≥56.7 mg/mL in DMSO
Smiles
FC(F)(F)C1=CC(C(O)=O)=C(N2CC[C@@](OCC3=CC=CC=N3)([H])C2)C=C1
Molecular Formula
C18H17F3N2O3
Molecular Weight
366.33
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
CAS Number1515856-92-4
PubChem CID72736173
IUPAC Name2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
Molecular FormulaC18H17F3N2O3
Molecular Weight366.3
XLogP3
Topological Polar Surface Area62.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity489
SMILES
C1CN(C[C@H]1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
InChIKey
NBGRERFNOKZQLO-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of (S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
CAS: 1515856-92-4
CID: 72736173
Formula: C18H17F3N2O3
MW: 366.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.3
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass366.11912689
Monoisotopic Mass366.11912689
Topological Polar Surface Area62.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity489
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T2249-01XEN445
A13150-200XEN445 200mg
A13150-100XEN445 100mg
A13150-50XEN445 50mg
A13150-25XEN445 25mg
A13150-10XEN445 10mg
A13150-5XEN445 5mg
A13150-2XEN445 2mg
A13150-10mM-DXEN445 10mM * 1mL in DMSO

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