| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 12:45:10 UTC |
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| Update Date | 2016-11-09 01:23:15 UTC |
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| Accession Number | CHEM045003 |
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| Identification |
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| Common Name | Neo Heliopan® AP |
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| Class | Small Molecule |
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| Description | A 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (+)-Thalidomide | ChEBI | | (R)-(+)-Thalidomide | ChEBI | | D-Thalidomide | ChEBI | | R-(+)-Thalidomide | ChEBI |
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| Chemical Formula | C13H10N2O4 |
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| Average Molecular Mass | 258.233 g/mol |
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| Monoisotopic Mass | 258.064 g/mol |
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| CAS Registry Number | 2614-06-4 |
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| IUPAC Name | 2-[(3R)-6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione |
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| Traditional Name | 2-[(3R)-6-hydroxy-2-oxo-4,5-dihydro-3H-pyridin-3-yl]isoindole-1,3-dione |
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| SMILES | [H][C@]1(CCC(O)=NC1=O)N1C(=O)C2=CC=CC=C2C1=O |
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| InChI Identifier | InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1 |
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| InChI Key | UEJJHQNACJXSKW-SECBINFHSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Isoindoles and derivatives |
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| Sub Class | Isoindolines |
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| Direct Parent | Phthalimides |
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| Alternative Parents | |
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| Substituents | - Phthalimide
- Alpha-amino acid or derivatives
- Isoindole
- Tetrahydropyridine
- Hydropyridine
- Carboxylic acid imide, n-substituted
- Benzenoid
- Carboxylic acid imide
- N-acylimine
- Lactim
- Azacycle
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | - 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione (CHEBI:61917 )
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0090000000-c87f93a626973b732cbf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4u-0490000000-b991e78be7b5b1bff22c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-9600000000-4dd354caec67b9f90b90 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0190000000-c2de70440450c7b134c5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06rf-5590000000-44f28fd1a9fede3ad9a2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-9600000000-406d31db5a2e008a15d2 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | 61917 |
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| PubChem Compound ID | 75792 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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