Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98%(HPLC) Moligand™ 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 2 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504765106 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504765106 |
| Canonical Smiles | CC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N |
| IUPAC Name | 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile |
| InChIKey | UJLAWZDWDVHWOW-YPMHNXCESA-N |
| INCHI | 1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1 |
| Isomeric SMILES | C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N |
| WGK Germany | 3 |
| PubChem CID | 9926791 |
| Molecular Weight | 312.37 |
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 | Piperidines |
| Subclass | N-acylpiperidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acylpiperidines |
| Alternative Parents | Pyrrolo[2,3-d]pyrimidines Dialkylarylamines Aminopyrimidines and derivatives Aminopiperidines Imidolactams Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-acyl-piperidine - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Dialkylarylamine - 3-aminopiperidine - Aminopyrimidine - Pyrimidine - Imidolactam - Pyrrole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine. |
| External Descriptors | tertiary amino compound - N-acylpiperidine - nitrile - pyrrolopyrimidine |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Aug 14, 2025 | T122330 | |
| Certificate of Analysis | Aug 14, 2025 | T122330 | |
| Certificate of Analysis | Aug 14, 2025 | T122330 | |
| Certificate of Analysis | Jul 27, 2024 | T122330 | |
| Certificate of Analysis | Jul 27, 2024 | T122330 | |
| Certificate of Analysis | Jul 27, 2024 | T122330 | |
| Certificate of Analysis | May 08, 2024 | T122330 | |
| Certificate of Analysis | May 08, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Feb 05, 2024 | T122330 | |
| Certificate of Analysis | Jul 11, 2023 | T122330 | |
| Certificate of Analysis | Jul 11, 2023 | T122330 | |
| Certificate of Analysis | Jul 11, 2023 | T122330 | |
| Certificate of Analysis | Jun 01, 2023 | T122330 |
| Molecular Weight | 312.370 g/mol |
|---|---|
| XLogP3 | 1.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 312.17 Da |
| Monoisotopic Mass | 312.17 Da |
| Topological Polar Surface Area | 88.900 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 488.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
| 1. Lei Wang, Lei Xin, Yuchen Cao, Qi Xu, Jie Dong, Peixin Fan, Wenrun Hou, Qian Wang, Jian Meng, Ruiping Zhang, Jinfang Gao. (2024) Development of a Controllable Intelligent Drug Delivery System for Efficient Treatment of Rheumatoid Arthritis. ACS Applied Materials & Interfaces, [PMID:39288084] [10.1021/acsami.4c09087] |
| 2. Hang Yang, Shuanghu Wang, Quan Zhou, Peiwu Geng, Zebei Lu, Qinrong Lin, Chunhong Chen, Yunfang Zhou, Jianping Cai, Dapeng Dai. (2025) Assessments of CYP-Inhibition-Based Drug–Drug Interactions Between Tofacitinib and Lipid-Lowering Agents in Rats Both In Vitro and In Vivo. Pharmacology Research & Perspectives, 13 (3): (e70127). [PMID:40448296] [10.1002/prp2.70127] |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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