≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated 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.
| Pubchem Sid | 488199032 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488199032 |
| Canonical Smiles | CN(C)C1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N.Cl.Cl |
| IUPAC Name | 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile;dihydrochloride |
| InChIKey | XFPYVTSGYYMTFS-GHVWMZMZSA-N |
| INCHI | 1S/C22H27N3O.2ClH/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19;;/h4-11,21H,3,12-15,17H2,1-2H3;2*1H/t21-;;/m1../s1 |
| Isomeric SMILES | CN(C)[C@@H]1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N.Cl.Cl |
| PubChem CID | 16078942 |
| Molecular Weight | 422.4 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenylcarbonitriles |
| Alternative Parents | Phenoxy compounds Phenol ethers Benzonitriles Alkyl aryl ethers N-alkylpyrrolidines Trialkylamines Nitriles Azacyclic compounds Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Biphenylcarbonitrile - Phenoxy compound - Benzonitrile - Phenol ether - Alkyl aryl ether - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Ether - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Hydrochloride - Cyanide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C2321171 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321209 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321210 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321215 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321250 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321271 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321283 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| C2321296 | Certificate of Analysis | Jan 19, 2026 | A288758 |
| Solubility | Solvent:water, Max Conc. mg/mL: 42.24, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 8.45, Max Conc. mM: 20 |
|---|---|
| Molecular Weight | 422.400 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 421.169 Da |
| Monoisotopic Mass | 421.169 Da |
| Topological Polar Surface Area | 39.500 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 455.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 | 3 |
