10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
SBI-115 SBI-115 is a novel TGR5 (GPCR19) antagonist. SBI-115 decreases cell proliferation, cholangiocyte spheroid growth and cAMP levels in cystic cholangiocytes.
Targets
TGR5
| ALogP | 3.458 |
|---|---|
| Ligação rotativa | 5 |
| Pubchem Sid | 528767055 |
|---|---|
| Sorrisos canónicos | CCS(=O)(=O)C1=NC=C(C(=N1)C(=O)OC2=CC=CC(=C2)C)Cl |
| IUPAC Name | (3-methylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate |
| InChIKey | IJPXOPBVXVPPEW-UHFFFAOYSA-N |
| INCHI | 1S/C14H13ClN2O4S/c1-3-22(19,20)14-16-8-11(15)12(17-14)13(18)21-10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3 |
| SMILES isoméricas | CCS(=O)(=O)C1=NC=C(C(=N1)C(=O)OC2=CC=CC(=C2)C)Cl |
| PubChem CID | 18879973 |
| Peso molecular | 340.78 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Classe | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | Pyrimidinecarboxylic acids Phenoxy compounds Toluenes Halopyrimidines Aryl chlorides Vinylogous halides Sulfones Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenol ester - Pyrimidine-6-carboxylic acid or derivatives - Pyrimidine-6-carboxylic acid - Phenoxy compound - Halopyrimidine - Toluene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Heteroaromatic compound - Vinylogous halide - Sulfonyl - Sulfone - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Descrição | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
| External Descriptors | Not available |
| DMSO (mg/mL) Solubilidade máxima | 68 |
|---|---|
| DMSO (mM) Solubilidade máxima | 199.542226656494 |
| Água (mg/mL) Solubilidade máxima | ＜1 |
| Peso molecular | 340.800 g/mol |
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 340.028 Da |
| Monoisotopic Mass | 340.028 Da |
| Topological Polar Surface Area | 94.600 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 494.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
