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Molecule
Deferiprone
CAS: 30652-11-0 · C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30652-11-0
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
30652-11-0
SMILES
Cc1c(O)c(=O)ccn1C
InChI Key
TZXKOCQBRNJULO-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
Names and Synonyms
- Deferiprone Synonym
- Deferiprone Synonym
- L 1 Synonym
- L 1 (chelating agent) Synonym
- 3-Hydroxy-1,2-dimethyl-4-pyridinone Synonym
- CGP 37391 Synonym
- 1,2-Dimethyl-3-hydroxy-4(1H)-pyridinone Synonym
- 1,2-Dimethyl-3-hydroxypyridin-4-one Synonym
- 1,2-Dimethyl-3-hydroxypyridine-4-one Synonym
- Deferione Synonym
- Ferriprox Synonym
- 3-Hydroxy-1,2-dimethyl-4(1H)-pyridone Synonym
- PL 1 Synonym
- APO 66 Synonym
- DN 18001AF Synonym
- Ferinil Synonym
- 3-Hydroxy-1,2-dimethyl-1,4-dihydropyridin-4-one Synonym
- 4(1H)-Pyridinone, 3-hydroxy-1,2-dimethyl- Synonym
- 4(1H)-Pyridone, 3-hydroxy-1,2-dimethyl- Synonym
- 3-Hydroxy-1,2-dimethyl-4(1H)-pyridinone Synonym
- 1,2-Dimethyl-3-hydroxy-4-pyridone Synonym
- CP 20 Synonym
- CP 20 (chelating agent) Synonym
- 3-Hydroxy-1,2-dimethyl-4-pyridone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.154 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN(C(=C1O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TZXKOCQBRNJULO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260-265 °C (decomp) | CAS Common Chemistry |
| Name | Deferiprone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.23 Ų | RDKit |
| LogP | 0.39931999999999984 | RDKit |
| 0.3993 | RDKit | |
| Molar Refractivity | 38.08480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 139.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
