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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
2-(2,6-Dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
2-(2,6-Dioxo-piperidin-3-yl)-isoindole-1,3-dione
2-(2,6-Dioxopiperidin-3-yl)isoindole-1,3-dione
2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione
Immunoprin
N-(2,6-Dioxo-3-piperidinyl)phthalimide
Synovir
Thaled
Pharmion
Sauramide
Myrin
NSC 527179
Pantosediv
Sedalis
NSC 66847
Neurosedyn
Talinol
Suaramide
Celgene
Thalomid
1,3-Dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline
(±)-Thalidomide
Talimol
Quetimid
Softenil
Sedoval
Thalidomide
Softenon
α-N-Phthalylglutaramide
N-Phthaloylglutamimide
3-Phthalimidoglutarimide
α-(N-Phthalimido)glutarimide
α-Phthalimidoglutarimide
Kevadon
Distaval
N-(2,6-Dioxo-3-piperidyl)phthalimide
Contergan
K 17
2-(2,6-Dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione
Phthalimide, N-(2,6-dioxo-3-piperidyl)-
1H-Isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 0.9281000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 258.233 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 258.0640568 g/mol | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 65.03480000000002 | RDKit |
