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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(CC1=CC2=C(C=C1)OC(O2)(C(=O)O)C(=O)O)NCC(C3=CC(=CC=C3)Cl)O |
|---|---|
| IUPAC Name | 5-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid |
| InChIKey | JEDJMKTVUPSHFW-UHFFFAOYSA-N |
| INCHI | 1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27) |
| Molecular Weight | 421.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodioxoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzodioxoles |
| Alternative Parents | Aralkylamines Ketals Chlorobenzenes Aryl chlorides Dicarboxylic acids and derivatives Secondary alcohols 1,2-aminoalcohols Amino acids Oxacyclic compounds Carboxylic acids Dialkylamines Carbonyl compounds Organic oxides Aromatic alcohols Organopnictogen compounds Hydrocarbon derivatives Organochlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzodioxole - Chlorobenzene - Halobenzene - Ketal - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Amino acid - Amino acid or derivatives - Secondary alcohol - 1,2-aminoalcohol - Oxacycle - Secondary amine - Acetal - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Alcohol - Aromatic alcohol - Organooxygen compound - Amine - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. |
| External Descriptors | Not available |
| Molecular Weight | 421.800 g/mol |
|---|---|
| XLogP3 | 0.400 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 8 |
| Exact Mass | 421.093 Da |
| Monoisotopic Mass | 421.093 Da |
| Topological Polar Surface Area | 125.000 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 589.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-{2-[2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-propyl}-benzo[1,3]dioxole-2,2-dicarboxylic acid , CAS No.4281355](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)