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
Cav 2.2 blocker 1 Cav 2.2 blocker 1 (compound 9) is a N-type calcium channel (Cav 2.2) blocker for the treatment of pain with IC50 of 0.001 μM.
Targets
Cav 2.2 (Cell-free assay) 0.001 μM
| ALogP | 6.318 |
|---|---|
| hba_count | 3 |
| Rotatable Bond | 4 |
| Canonical Smiles | CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)C |
|---|---|
| IUPAC Name | 5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole |
| InChIKey | LDURKOGJFOYENC-UHFFFAOYSA-N |
| INCHI | 1S/C25H29ClN2O2/c1-24(2)15-18(16-25(3,4)30-24)20-14-22(17-10-12-19(26)13-11-17)28(27-20)21-8-6-7-9-23(21)29-5/h6-14,18H,15-16H2,1-5H3 |
| Isomeric SMILES | CC1(CC(CC(O1)(C)C)C2=NN(C(=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4OC)C |
| Molecular Weight | 424.96 |
| Reaxy-Rn | 26613042 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26613042&ln= |
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 |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Oxanes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Benzenoid - Oxane - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Oxacycle - Dialkyl ether - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
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| DMSO(mg / mL) Max Solubility | 12 |
|---|---|
| DMSO(mM) Max Solubility | 28.2379518072289 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 425.000 g/mol |
| XLogP3 | 5.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 424.192 Da |
| Monoisotopic Mass | 424.192 Da |
| Topological Polar Surface Area | 36.300 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 559.000 |
| 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 |
