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MDL 19301

CAT: 0013-GTR19205436-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205436-01Size:25 mg
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Description
MDL 19301 is a small molecule NSAID used in biochemical research. It serves as a tool compound for investigating inflammatory pathways and has been utilized in both in vitro enzyme assays and in vivo models of inflammation.
CAS Number
89388-38-5
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
N (=C1SCCS1) C2=CC=C (C=C2) CCCCCC
Molecular Formula
C15H21NS2
Molecular Weight
279.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(4-hexylphenyl)-1,3-dithiolan-2-imine
CAS Number89388-38-5
PubChem CID13292517
IUPAC NameN-(4-hexylphenyl)-1,3-dithiolan-2-imine
Molecular FormulaC15H21NS2
Molecular Weight279.5
XLogP6.2
Topological Polar Surface Area63
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity249
SMILES
CCCCCCC1=CC=C(C=C1)N=C2SCCS2
InChI
InChI=1S/C15H21NS2/c1-2-3-4-5-6-13-7-9-14(10-8-13)16-15-17-11-12-18-15/h7-10H,2-6,11-12H2,1H3
InChIKey
UCYMEYOKZOKGNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-hexylphenyl)-1,3-dithiolan-2-imine
CAS: 89388-38-5
CID: 13292517
Formula: C15H21NS2
MW: 279.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.5
XLogP36.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass279.11154202
Monoisotopic Mass279.11154202
Topological Polar Surface Area63 Ų
Heavy Atom Count18
Formal Charge0
Complexity249
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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