≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CC(C)(C)OC(=O)N1CCN(CC1)CC2=CNC3=C2C=CC=N3 |
|---|---|
| IUPAC Name | tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazine-1-carboxylate |
| InChIKey | VLYSQQLGOQCNQR-UHFFFAOYSA-N |
| INCHI | 1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-7-20(8-10-21)12-13-11-19-15-14(13)5-4-6-18-15/h4-6,11H,7-10,12H2,1-3H3,(H,18,19) |
| Isomeric SMILES | CC(C)(C)OC(=O)N1CCN(CC1)CC2=CNC3=C2C=CC=N3 |
| PubChem CID | 49759073 |
| Molecular Weight | 316.41 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolopyridines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolopyridines |
| Alternative Parents | Piperazine carboxylic acids N-alkylpiperazines Aralkylamines Substituted pyrroles Pyridines and derivatives Heteroaromatic compounds Carbamate esters Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Piperazine-1-carboxylic acid - Pyrrolopyridine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Pyridine - Substituted pyrrole - Carbamic acid ester - Pyrrole - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrolopyridines. These are compounds containing a pyrrolopyridine moiety, which consists of a pyrrole ring fused to a pyridine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
| External Descriptors | Not available |
| Melt Point(°C) | 187-189° |
|---|---|
| Molecular Weight | 316.400 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 316.19 Da |
| Monoisotopic Mass | 316.19 Da |
| Topological Polar Surface Area | 61.500 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 415.000 |
| 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 |
