Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™,≥98% 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.
| Canonical Smiles | CC1=C(C=CC=[N+]1[O-])CN2CCC(CC2)OC3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5C6=CC=CC=C6COC5=O)OC |
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| IUPAC Name | 1-[1-[2-methoxy-4-[1-[(2-methyl-1-oxidopyridin-1-ium-3-yl)methyl]piperidin-4-yl]oxybenzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one |
| InChIKey | SKWSXDUHUVMPBT-UHFFFAOYSA-N |
| INCHI | 1S/C33H38N4O6/c1-23-24(7-5-15-36(23)40)21-34-16-13-27(14-17-34)43-28-9-10-29(31(20-28)41-2)32(38)35-18-11-26(12-19-35)37-30-8-4-3-6-25(30)22-42-33(37)39/h3-10,15,20,26-27H,11-14,16-19,21-22H2,1-2H3 |
| Isomeric SMILES | CC1=C(C=CC=[N+]1[O-])CN2CCC(CC2)OC3=CC(=C(C=C3)C(=O)N4CCC(CC4)N5C6=CC=CC=C6COC5=O)OC |
| Alternate CAS | 162045-26-3 |
| PubChem CID | 5311202 |
| MeSH Entry Terms | 1-(1-4-(1-(2-methyl-1-oxidopridin-3-ylmetyhl)piperidin-4-yloxyl-2-methoxybenzoyl)piperidin-4-yl)-1,4-dihydrobenz(d)(1,3)oxazin-2-one;L 372662;L-372662 |
| Molecular Weight | 586.68 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzoylpiperidines |
| Alternative Parents | N-benzoylpiperidines Benzoxazines Benzamides Anisoles Methoxybenzenes Phenoxy compounds Methylpyridines Alkyl aryl ethers Aralkylamines Pyridinium derivatives Heteroaromatic compounds Carbamate esters Tertiary carboxylic acid amides Trialkylamines Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-benzoylpiperidine - 1-benzoylpiperidine - Benzoxazine - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Methylpyridine - Aralkylamine - Piperidine - Pyridine - Pyridinium - Tertiary carboxylic acid amide - Carbamic acid ester - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Oxacycle - Azacycle - Organic salt - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. |
| External Descriptors | Not available |
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| Solubility | DMSO : 100 mg/mL (170.45 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 586.700 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 586.279 Da |
| Monoisotopic Mass | 586.279 Da |
| Topological Polar Surface Area | 97.000 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 938.000 |
| 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 |
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