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YS-121

CAT: 0607-C4930-5Size: 5 mg (Solution)Dry Ice: NoHazardous: No
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CAT#:0607-C4930-5Size:5 mg (Solution)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
dual inhibitor of mPGES-1
CAS Number
916482-17-2
Product Name Alternative
2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-octanoic acid
Field of Research
Neuroscience mPEGS-1
Purity
0.98
Form
A solution in methyl acetate. To change the solvent, simply evaporate the acetate containing under a gentle stream of nitrogen and immediately add the solvent of choice.
Solubility
≤30mg/ml in ethanol;30mg/ml in DMSO;30mg/ml in dimethyl formamide
Smiles
CC1=C(NC2=CC(Cl)=NC(SC(C(O)=O)CCCCCC)=N2)C=CC=C1C
Molecular Formula
C20H26ClN3O2S
Molecular Weight
408.0
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid

Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]- is a medium-chain fatty acid.

CAS Number916482-17-2
PubChem CID24816385
IUPAC Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
Molecular FormulaC20H26ClN3O2S
Molecular Weight408.0
XLogP7.1
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count27
Formal Charge0
Complexity457
SMILES
CCCCCCC(C(=O)O)SC1=NC(=CC(=N1)Cl)NC2=CC=CC(=C2C)C
InChI
InChI=1S/C20H26ClN3O2S/c1-4-5-6-7-11-16(19(25)26)27-20-23-17(21)12-18(24-20)22-15-10-8-9-13(2)14(15)3/h8-10,12,16H,4-7,11H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKey
HVJBWTVMRIOTEL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CAS: 916482-17-2
CID: 24816385
Formula: C20H26ClN3O2S
MW: 408.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.0
XLogP37.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass407.1434259
Monoisotopic Mass407.1434259
Topological Polar Surface Area100 Ų
Heavy Atom Count27
Formal Charge0
Complexity457
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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