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Dapansutrile

CAT: 0127-BUP15457-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP15457-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54863-37-5
Purity
=98%
Smiles
CS(=O)(=O)CCC#N

Chemical Information

Dapansutrile

Dapansutrile is under investigation in clinical trial NCT01768975 (Phase 2 Efficacy Trial of OLT1177 Gel in Subjects With Moderate to Severe Pain Associated With OA of the Knee).

CAS Number54863-37-5
PubChem CID12714644
IUPAC Name3-methylsulfonylpropanenitrile
Molecular FormulaC4H7NO2S
Molecular Weight133.17
XLogP-0.7
Topological Polar Surface Area66.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity190
SMILES
CS(=O)(=O)CCC#N
InChI
InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3
InChIKey
LQFRYKBDZNPJSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dapansutrile
CAS: 54863-37-5
CID: 12714644
Formula: C4H7NO2S
MW: 133.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight133.17
XLogP3-0.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass133.01974964
Monoisotopic Mass133.01974964
Topological Polar Surface Area66.3 Ų
Heavy Atom Count8
Formal Charge0
Complexity190
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

Alternative Products

CatalogName
HY-17629-01Dapansutrile
A20856-500Dapansutrile 500mg
A20856-100Dapansutrile 100mg
A20856-50Dapansutrile 50mg
HY-17629R-01Dapansutrile (Standard)
A20856-1000Dapansutrile 1g
A20856-200Dapansutrile 200mg
A20856-25Dapansutrile 25mg
A20856-10Dapansutrile 10mg
A20856-5Dapansutrile 5mg

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