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Molecule
Axitinib
CAS: 319460-85-0 · C22H18N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 319460-85-0
- Molecular Formula
- C22H18N4OS
- Molecular Mass
- 386.48 g/mol
Identifiers
CAS Registry Number
319460-85-0
SMILES
CN=C(O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1
InChI Key
RITAVMQDGBJQJZ-FMIVXFBMSA-N
InChI
InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
Names and Synonyms
- Axitinib Common Name
- Benzamide, N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]- Synonym
- N-Methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide Synonym
- AG 013736 Synonym
- Axitinib Synonym
- Inlyta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.48 g/mol | CAS Common Chemistry |
| 387.358 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC)C=1C=CC=CC1SC=2C=CC=3C(=NNC3C2)C=CC4=NC=CC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ | CAS Common Chemistry |
| InChI Key | InChIKey=RITAVMQDGBJQJZ-FMIVXFBMSA-N | CAS Common Chemistry |
| Name | Axitinib | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 74.16 Ų | RDKit |
| 69.31 Ų | chempirical lib | |
| LogP | 5.213900000000004 | RDKit |
| 5.2139 | RDKit | |
| Molar Refractivity | 114.91350000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 386.1201321960001 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
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| Shift (ppm) | DEPT | Assignment |
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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 = 386.48 g/mol. Edit any field — others recompute live.
