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
Benpyrine racemate ((Rac)-Benpyrine) is a potent, highly specific and orally active inhibitor ofTNF-αand attenuates TNF-α-induced inflammation, thereby reducing liver and lung injury.
Targets
TNF-α
| ALogP | 1.054 |
|---|---|
| hba_count | 4 |
| HBD Count | 2 |
| Rotatable Bond | 4 |
| Canonical Smiles | C1C(CN(C1=O)CC2=CC=CC=C2)NC3=NC=NC4=C3NC=N4 |
|---|---|
| IUPAC Name | 1-benzyl-4-(7H-purin-6-ylamino)pyrrolidin-2-one |
| InChIKey | HUWOMAVUXTXEKT-UHFFFAOYSA-N |
| INCHI | 1S/C16H16N6O/c23-13-6-12(8-22(13)7-11-4-2-1-3-5-11)21-16-14-15(18-9-17-14)19-10-20-16/h1-5,9-10,12H,6-8H2,(H2,17,18,19,20,21) |
| Isomeric SMILES | C1C(CN(C1=O)CC2=CC=CC=C2)NC3=NC=NC4=C3NC=N4 |
| Molecular Weight | 308.34 |
| Reaxy-Rn | 36240659 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36240659&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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Beta amino acids and derivatives |
| Alternative Parents | 6-alkylaminopurines Aminopyrimidines and derivatives Pyrrolidine-2-ones Benzene and substituted derivatives N-alkylpyrrolidines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Imidazoles Lactams Azacyclic compounds Amines Carbonyl compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 6-alkylaminopurine - Beta amino acid or derivatives - 6-aminopurine - Purine - Imidazopyrimidine - Aminopyrimidine - Pyrimidine - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
| External Descriptors | Not available |
| DMSO(mg / mL) Max Solubility | 31 |
|---|---|
| DMSO(mM) Max Solubility | 100.538366738016 |
| Water(mg / mL) Max Solubility | ＜1 |
| Molecular Weight | 308.340 g/mol |
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 308.139 Da |
| Monoisotopic Mass | 308.139 Da |
| Topological Polar Surface Area | 86.800 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 427.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
