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Molecule
Pomalidomide
CAS: 19171-19-8 · C13H11N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19171-19-8
- Molecular Formula
- C13H11N3O4
- Molecular Mass
- 273.25 g/mol
Identifiers
CAS Registry Number
19171-19-8
SMILES
Nc1cccc2c1C(=O)N(C1CCC(O)=NC1=O)C2=O
InChI Key
UVSMNLNDYGZFPF-UHFFFAOYSA-N
InChI
InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
Names and Synonyms
- Pomalidomide Common Name
- 1H-Isoindole-1,3(2H)-dione, 4-amino-2-(2,6-dioxo-3-piperidinyl)- Synonym
- Phthalimide, 3-amino-N-(2,6-dioxo-3-piperidyl)- Synonym
- 4-Amino-2-(2,6-dioxo-3-piperidinyl)-1H-isoindole-1,3(2H)-dione Synonym
- 4-Amino-2-(2,6-dioxo-3-piperidyl)isoindoline-1,3-dione Synonym
- CC 4047 Synonym
- Actimid Synonym
- 4-Amino-2-(2,6-dioxo-3-piperidinyl)isoindole-1,3-dione Synonym
- Pomalidomide Synonym
- 4-Amino-2-(2,6-dioxopiperidine-3-yl)isoindoline-1,3-dione Synonym
- 2-(2,6-Dioxopiperidin-3-yl)-4-amino-isoindole-1,3-dione Synonym
- 4-Amino-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione Synonym
- Pomalyst Synonym
- Imnovid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.25 g/mol | CAS Common Chemistry |
| 273.248 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=C(N)C2C(=O)N1C3C(=O)NC(=O)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UVSMNLNDYGZFPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pomalidomide | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.06 Ų | RDKit |
| 112.83 Ų | chempirical lib | |
| LogP | 0.5103 | RDKit |
| Molar Refractivity | 69.44720000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 273.074955832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 = 273.25 g/mol. Edit any field — others recompute live.
