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Molecule
Thalidomide
CAS: 50-35-1 · C13H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-35-1
- Molecular Formula
- C13H10N2O4
- Molecular Mass
- 258.23 g/mol
Identifiers
CAS Registry Number
50-35-1
SMILES
O=C1N=C(O)CCC1N1C(=O)c2ccccc2C1=O
InChI Key
UEJJHQNACJXSKW-UHFFFAOYSA-N
InChI
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)
Names and Synonyms
- Thalidomide Common Name
- 1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)- Synonym
- Phthalimide, N-(2,6-dioxo-3-piperidyl)- Synonym
- 2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione Synonym
- K 17 Synonym
- Contergan Synonym
- N-(2,6-Dioxo-3-piperidyl)phthalimide Synonym
- Distaval Synonym
- Kevadon Synonym
- α-Phthalimidoglutarimide Synonym
- α-(N-Phthalimido)glutarimide Synonym
- 3-Phthalimidoglutarimide Synonym
- N-Phthaloylglutamimide Synonym
- α-N-Phthalylglutaramide Synonym
- Softenon Synonym
- Thalidomide Synonym
- Sedoval Synonym
- Softenil Synonym
- Quetimid Synonym
- Talimol Synonym
- (±)-Thalidomide Synonym
- 1,3-Dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline Synonym
- Thalomid Synonym
- Celgene Synonym
- Suaramide Synonym
- Talinol Synonym
- Neurosedyn Synonym
- NSC 66847 Synonym
- Sedalis Synonym
- Pantosediv Synonym
- NSC 527179 Synonym
- Myrin Synonym
- Sauramide Synonym
- Pharmion Synonym
- Thaled Synonym
- Synovir Synonym
- N-(2,6-Dioxo-3-piperidinyl)phthalimide Synonym
- Immunoprin Synonym
- 2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione Synonym
- 2-(2,6-Dioxopiperidin-3-yl)isoindole-1,3-dione Synonym
- 2-(2,6-Dioxo-piperidin-3-yl)-isoindole-1,3-dione Synonym
- 2-(2,6-Dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| 258.233 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C(N2C(=O)C=3C=CC=CC3C2=O)CC1 | CAS Common Chemistry |
| InChI | 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) | CAS Common Chemistry |
| InChI Key | InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | Thalidomide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.03999999999999 Ų | RDKit |
| 87.04 Ų | RDKit | |
| 86.81 Ų | chempirical lib | |
| LogP | 0.9281000000000001 | RDKit |
| 0.9281 | RDKit | |
| Molar Refractivity | 65.03480000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 258.0640568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 258.23 g/mol. Edit any field — others recompute live.
