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Molecule
Deferasirox
CAS: 201530-41-8 · C21H15N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 201530-41-8
- Molecular Formula
- C21H15N3O4
- Molecular Mass
- 373.37 g/mol
Identifiers
CAS Registry Number
201530-41-8
SMILES
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
InChI Key
BOFQWVMAQOTZIW-UHFFFAOYSA-N
InChI
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
Names and Synonyms
- Deferasirox Synonym
- Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]- Synonym
- 4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid Synonym
- ICL 670A Synonym
- ICL 670 Synonym
- Deferasirox Synonym
- 4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid Synonym
- Exjade Synonym
- Asunra Synonym
- Jadenu Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 373.37 g/mol | CAS Common Chemistry |
| 373.3680000000001 g/mol | RDKit | |
| 373.368 g/mol | RDKit | |
| 374.376 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)N2N=C(N=C2C=3C=CC=CC3O)C=4C=CC=CC4O | CAS Common Chemistry |
| InChI | InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=BOFQWVMAQOTZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Deferasirox | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 108.47 Ų | RDKit |
| 114.48 Ų | chempirical lib | |
| LogP | 3.710700000000001 | RDKit |
| 3.7107 | RDKit | |
| Molar Refractivity | 102.5199 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 373.10625596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 373.37 g/mol. Edit any field — others recompute live.
