Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥97% 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 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Pubchem Sid | 504750819 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504750819 |
| Kanonisches Lächeln | CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F |
| IUPAC Name | 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one |
| InChIKey | HXCNRYXBZNHDNE-UHFFFAOYSA-N |
| INCHI | 1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3 |
| Isomere SMILES | CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F |
| PubChem CID | 4847 |
| Molekulargewicht | 393.45 |
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 oxygen compounds |
| Klasse | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Pyridopyrimidines Aryl alkyl ketones Benzoyl derivatives Aralkylamines Pyrimidones Fluorobenzenes Pyridines and derivatives Aryl fluorides Piperidines Gamma-amino ketones Heteroaromatic compounds Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Pyridopyrimidine - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Pyrimidone - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Gamma-aminoketone - Piperidine - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Beschreibung | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
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| Löslichkeit | Soluble in 0.1 M HCl: 11 mg/mL Soluble in methanol: 2.5 mg/mL: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 5.0 mg/mL |
|---|---|
| Schmelzpunkt (°C) | 150-152° C |
| Molekulargewicht | 393.500 g/mol |
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 393.185 Da |
| Monoisotopic Mass | 393.185 Da |
| Topological Polar Surface Area | 53.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 782.000 |
| 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 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →