≥98% 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.
2-Acetyl-5-tetrahydroxybutyl imidazole (THI) is an inhibitor of sphingosine-1-phosphate (S1P) lyase in vivo.
| Canonical Smiles | CC(=O)C1=NC=C(N1)C(C(C(CO)O)O)O |
|---|---|
| IUPAC Name | 1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone |
| InChIKey | CQSIXFHVGKMLGQ-BWZBUEFSSA-N |
| INCHI | 1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1 |
| Isomeric SMILES | CC(=O)C1=NC=C(N1)[C@H]([C@@H]([C@@H](CO)O)O)O |
| WGK Germany | 3 |
| PubChem CID | 108037 |
| Molecular Weight | 230.218 |
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 |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones |
| Direct Parent | Aryl alkyl ketones |
| Alternative Parents | Imidazoles Heteroaromatic compounds Secondary alcohols Polyols Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl alkyl ketone - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - Polyol - Azacycle - Organoheterocyclic compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Primary alcohol - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
| External Descriptors | Not available |
| Molecular Weight | 230.220 g/mol |
|---|---|
| XLogP3 | -2.700 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 230.09 Da |
| Monoisotopic Mass | 230.09 Da |
| Topological Polar Surface Area | 127.000 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 250.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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 |
