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MDL 19301

CAT: 0804-HY-100286Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-100286Size:1 Each
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Description
MDL 19301 is a nonsteroidal, anti-inflammatory agent.
CAS Number
89388-38-5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
PGE synthase; Prostaglandin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/MDL_19301.html
Solubility
10 mM in DMSO
Smiles
CCCCCCC1=CC=C(/N=C2SCCS\2)C=C1
Molecular Formula
C15H21NS2
Molecular Weight
279.46
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]NS Doherty, et al. Pharmacological properties of MDL 19,301: A novel, nonsteroidal, anti‐inflammatory agent. Drug Dev Res 1989 16 (1) 31-44
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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...
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