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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 Weight:
258.233 g/mol
Names and Synonyms:
Thalidomide
Common Name
2-(2,6-Dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
Synonym
2-(2,6-Dioxo-piperidin-3-yl)-isoindole-1,3-dione
Synonym
2-(2,6-Dioxopiperidin-3-yl)isoindole-1,3-dione
Synonym
2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione
Synonym
Immunoprin
Synonym
N-(2,6-Dioxo-3-piperidinyl)phthalimide
Synonym
Synovir
Synonym
Thaled
Synonym
Pharmion
Synonym
Sauramide
Synonym
Myrin
Synonym
NSC 527179
Synonym
Pantosediv
Synonym
Sedalis
Synonym
NSC 66847
Synonym
Neurosedyn
Synonym
Talinol
Synonym
Suaramide
Synonym
Celgene
Synonym
Thalomid
Synonym
1,3-Dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline
Synonym
(±)-Thalidomide
Synonym
Talimol
Synonym
Quetimid
Synonym
Softenil
Synonym
Sedoval
Synonym
Thalidomide
Synonym
Softenon
Synonym
α-N-Phthalylglutaramide
Synonym
N-Phthaloylglutamimide
Synonym
3-Phthalimidoglutarimide
Synonym
α-(N-Phthalimido)glutarimide
Synonym
α-Phthalimidoglutarimide
Synonym
Kevadon
Synonym
Distaval
Synonym
N-(2,6-Dioxo-3-piperidyl)phthalimide
Synonym
Contergan
Synonym
K 17
Synonym
2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione
Synonym
Phthalimide, N-(2,6-dioxo-3-piperidyl)-
Synonym
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-
Synonym
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)
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
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 19 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 87.03999999999999 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9281000000000001 | RDKit |
| molecular_mass | 258.23 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C(N2C(=O)C=3C=CC=CC3C2=O)CC1 None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 270 °C None | Legacy Database |
| cas-name | Thalidomide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 65.03480000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 258.233 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 258.0640568 g/mol | RDKit |