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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
Names and Synonyms:
Axitinib
Benzamide, N-methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]-
N-Methyl-2-[[3-[(1E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-yl]thio]benzamide
AG 013736
Axitinib
Inlyta
Identifiers:
SMILES:
CN=C(O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1
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+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.48 g/mol | CAS Common Chemistry |
| 386.1201321960001 g/mol | RDKit | |
| 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 |
| LogP | 5.213900000000004 | RDKit |
| Molar Refractivity | 114.91350000000001 | RDKit |
