≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
Sigma-1 receptor antagonist 3 (compound135) is a potent and selective Sigma-1 (σ1) receptor antagonist with a K i of 1.14 nM. Sigma-1 receptor antagonist 3 inhibits Human Ether-a-go-go-Related Gene (hERG) with an IC 50 of 1.54 μM. Sigma-1 receptor antagonist 3 has the potential for the neuropathic pain
Form:Solid
IC50& Target:IC50: 1.54μM (hERG),Ki : 1.14 nM (Sigma-1 receptor),1239 nM (Sigma-2 receptor)
| Sonrisas canónicas | CC1=C(C(=NC(=N1)C2=CC=C(C=C2)F)OCCCN3CCCCC3)Cl |
|---|---|
| IUPAC Name | 5-chloro-2-(4-fluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine |
| InChIKey | OAIHSWLLDNASTO-UHFFFAOYSA-N |
| INCHI | 1S/C19H23ClFN3O/c1-14-17(20)19(25-13-5-12-24-10-3-2-4-11-24)23-18(22-14)15-6-8-16(21)9-7-15/h6-9H,2-5,10-13H2,1H3 |
| Isómeros SMILES | CC1=C(C(=NC(=N1)C2=CC=C(C=C2)F)OCCCN3CCCCC3)Cl |
| PubChem CID | 118723363 |
| Peso molecular | 363.86 |
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 | Organoheterocyclic compounds |
| Clase | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Halopyrimidines |
| Alternative Parents | Fluorobenzenes Alkyl aryl ethers Piperidines Aryl fluorides Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl aryl ether - Fluorobenzene - Halobenzene - Halopyrimidine - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Piperidine - Benzenoid - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubilidad | DMSO : 12.5 mg/mL (34.35 mM; Need ultrasonic) |
|---|---|
| Peso molecular | 363.900 g/mol |
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 363.151 Da |
| Monoisotopic Mass | 363.151 Da |
| Topological Polar Surface Area | 38.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 389.000 |
| 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 |
