≥98% 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.
KCC2 blocker 1 is an orally active and selective K + -Cl - cotransporter KCC2 blocker with an IC 50 of 1 μM. KCC2 blocker 1 is a benzyl prolinate
In Vitro
KCC2 blocker 1 (compound 13; 100 μM) inhibits NKCC1 with 35%. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
KCC2 blocker 1 (compound 13; 1 mg/kg iv and 6 mg/kg po) has a t 1/2 of 0.3 hours, a CL of 26 mL/min/kg, a C max of 457 ng/mL and a AUC of 726 ng•h/mL for male Wistar rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male Wistar rats Dosage: 1 mg/kg or 6 mg/kg (Pharmacokinetic Analysis) Administration: IV (1 mg/kg) and PO (6 mg/kg) Result: Had a t 1/2 of 0.3 hours, a CL of 26 mL/min/kg, a C max of 457 ng/mL and a AUC of 726 ng•h/mL.
Form:Solid
IC50& Target:IC50: 1 μM (KCC2)
| Canonical Smiles | CC(=O)N1CCCC1(CC2=CC=C(C=C2)S(=O)(=O)C)C(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | benzyl 1-acetyl-2-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxylate |
| InChIKey | XFXZWVGQXNFWDE-UHFFFAOYSA-N |
| INCHI | 1S/C22H25NO5S/c1-17(24)23-14-6-13-22(23,21(25)28-16-19-7-4-3-5-8-19)15-18-9-11-20(12-10-18)29(2,26)27/h3-5,7-12H,6,13-16H2,1-2H3 |
| Isomeric SMILES | CC(=O)N1CCCC1(CC2=CC=C(C=C2)S(=O)(=O)C)C(=O)OCC3=CC=CC=C3 |
| PubChem CID | 46866400 |
| Molecular Weight | 415.50 |
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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids |
| Alternative Parents | Alpha amino acid esters Amphetamines and derivatives Benzyloxycarbonyls Benzenesulfonyl compounds Pyrrolidine carboxylic acids N-acylpyrrolidines Fatty acid esters Acetamides Sulfones Tertiary carboxylic acid amides Carboxylic acid esters Tertiary amines Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - N-acyl-alpha-amino acid - Amphetamine or derivatives - Benzyloxycarbonyl - Benzenesulfonyl group - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - N-acylpyrrolidine - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Acetamide - Tertiary carboxylic acid amide - Sulfonyl - Sulfone - Pyrrolidine - Carboxamide group - Carboxylic acid ester - Tertiary amine - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
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| Solubility | DMSO : 250 mg/mL (601.68 mM; Need ultrasonic) |
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