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ML 337

CAT: 0607-B5786-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B5786-50Size:50 mg
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Description
negative allosteric modulator of mGlu3
CAS Number
1443118-44-2
Product Name Alternative
(R)-(2-fluoro-4-((4-methoxyphenyl)ethynyl)phenyl)(3-hydroxypiperidin-1-yl)methanone
Field of Research
Neuroscience GluR
Form
Off-white solid
Solubility
<35.34mg/ml in DMSO; <7.07mg/ml in ethanol
Smiles
COC1=CC=C(C=C1)C#CC2=CC(F)=C(C(N3CCC[C@](O)([H])C3)=O)C=C2
Molecular Formula
C21H20FNO3
Molecular Weight
353.39
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

ML337
CAS Number1443118-44-2
PubChem CID60204017
IUPAC Name[2-fluoro-4-[2-(4-methoxyphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
Molecular FormulaC21H20FNO3
Molecular Weight353.4
XLogP3.3
Topological Polar Surface Area49.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity546
SMILES
COC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)C(=O)N3CCC[C@H](C3)O)F
InChI
InChI=1S/C21H20FNO3/c1-26-18-9-6-15(7-10-18)4-5-16-8-11-19(20(22)13-16)21(25)23-12-2-3-17(24)14-23/h6-11,13,17,24H,2-3,12,14H2,1H3/t17-/m1/s1
InChIKey
QBCRLDPMQHPGIM-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of ML337
CAS: 1443118-44-2
CID: 60204017
Formula: C21H20FNO3
MW: 353.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight353.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass353.14272166
Monoisotopic Mass353.14272166
Topological Polar Surface Area49.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity546
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

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