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Moligand™,≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged 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 | CC(C)(CS(=O)(=O)NC1=CC2=C(CN(CC2)C(=O)COC3=CN=CC=C3)C=C1)O |
|---|---|
| IUPAC Name | 2-hydroxy-2-methyl-N-[2-(2-pyridin-3-yloxyacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]propane-1-sulfonamide |
| InChIKey | QHHSCLARESIWBH-UHFFFAOYSA-N |
| INCHI | 1S/C20H25N3O5S/c1-20(2,25)14-29(26,27)22-17-6-5-16-12-23(9-7-15(16)10-17)19(24)13-28-18-4-3-8-21-11-18/h3-6,8,10-11,22,25H,7,9,12-14H2,1-2H3 |
| Isomeric SMILES | CC(C)(CS(=O)(=O)NC1=CC2=C(CN(CC2)C(=O)COC3=CN=CC=C3)C=C1)O |
| PubChem CID | 92044379 |
| Molecular Weight | 419.49 |
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 |
| Class | Tetrahydroisoquinolines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydroisoquinolines |
| Alternative Parents | Sulfanilides Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Organic sulfonamides Tertiary carboxylic acid amides Tertiary alcohols Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Sulfanilide - Tetrahydroisoquinoline - Alkyl aryl ether - Pyridine - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Tertiary alcohol - Tertiary carboxylic acid amide - Aminosulfonyl compound - Carboxamide group - Carboxylic acid derivative - Azacycle - Ether - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. |
| External Descriptors | Not available |
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| Solubility | DMSO : 250 mg/mL (595.96 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 419.500 g/mol |
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Exact Mass | 419.151 Da |
| Monoisotopic Mass | 419.151 Da |
| Topological Polar Surface Area | 117.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 664.000 |
| 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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