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Thalidomide
CAS: 50-35-1 | C13H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-35-1
Molecular Formula:
C13H10N2O4
Molecular Mass:
258.23 g/mol
Names and Synonyms:
Thalidomide
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-
Phthalimide, N-(2,6-dioxo-3-piperidyl)-
2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione
K 17
Contergan
N-(2,6-Dioxo-3-piperidyl)phthalimide
Distaval
Kevadon
α-Phthalimidoglutarimide
α-(N-Phthalimido)glutarimide
3-Phthalimidoglutarimide
N-Phthaloylglutamimide
α-N-Phthalylglutaramide
Softenon
Thalidomide
Sedoval
Softenil
Quetimid
Talimol
(±)-Thalidomide
1,3-Dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline
Thalomid
Celgene
Suaramide
Talinol
Neurosedyn
NSC 66847
Sedalis
Pantosediv
NSC 527179
Myrin
Sauramide
Pharmion
Thaled
Synovir
N-(2,6-Dioxo-3-piperidinyl)phthalimide
Immunoprin
2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione
2-(2,6-Dioxopiperidin-3-yl)isoindole-1,3-dione
2-(2,6-Dioxo-piperidin-3-yl)-isoindole-1,3-dione
2-(2,6-Dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
Identifiers:
SMILES:
O=C1N=C(O)CCC1N1C(=O)c2ccccc2C1=O
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)
Key Properties
Melting Point
270 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.23 g/mol | CAS Common Chemistry |
| 258.233 g/mol | RDKit | |
| 258.0640568 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 |
| LogP | 0.9281000000000001 | RDKit |
| Molar Refractivity | 65.03480000000002 | RDKit |
