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.
| ALogP | 4.084 |
|---|---|
| hba_count | 4 |
| Nombre de HBD | 1 |
| Liaison rotative | 4 |
| Pubchem Sid | 528764475 |
|---|---|
| Sourires canoniques | CN(C)C(=O)C(=CC1=CC=C(O1)C2=NC3=CN=C4C(=C3N2C5CCCCC5)C=CN4)C#N |
| IUPAC Name | (E)-2-cyano-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)furan-2-yl]-N,N-dimethylprop-2-enamide |
| InChIKey | GJMZWYLOARVASY-NTCAYCPXSA-N |
| INCHI | 1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+ |
| Isomères SMILES | CN(C)C(=O)/C(=C/C1=CC=C(O1)C2=NC3=CN=C4C(=C3N2C5CCCCC5)C=CN4)/C#N |
| Poids moléculaire | 428.49 |
| Reaxy-Rn | 30342556 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30342556&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 |
| Classe | Pyrrolopyridines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolopyridines |
| Alternative Parents | Imidazo-[4,5-c]pyridines Pyridines and derivatives N-substituted imidazoles Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Furans Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Imidazo-[4,5-c]pyridine - Pyrrolopyridine - Imidazopyridine - Pyridine - N-substituted imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Imidazole - Furan - Azole - Carboxamide group - Oxacycle - Azacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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 |
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| Solubilité | Solubility (25°C) In vitro DMSO: 20 mg/mL (46.67 mM); Ethanol: 2 mg/mL (4.66 mM); Water: Insoluble; |
|---|---|
| DMSO (mg/mL) Solubilité maximale | 20 |
| DMSO (mM) Solubilité maximale | 46.67553502 |
| Eau (mg/mL) Solubilité maximale | ＜1 |
| Poids moléculaire | 428.500 g/mol |
| XLogP3 | 3.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 428.196 Da |
| Monoisotopic Mass | 428.196 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 785.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
D2317515