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Vorinostat
CAS: 149647-78-9 | C14H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149647-78-9
Molecular Formula:
C14H20N2O3
Molecular Mass:
264.33 g/mol
Names and Synonyms:
Vorinostat
Octanediamide, N1-hydroxy-N8-phenyl-
Octanediamide, N-hydroxy-N′-phenyl-
N1-Hydroxy-N8-phenyloctanediamide
SAHA
Suberoylanilide hydroxamic acid
Vorinostat
Zolinza
N-Hydroxy-N′-phenyloctanediamide
Suberoyl anilide bishydroxamide
WT 171
Identifiers:
SMILES:
ON=C(O)CCCCCCC(O)=Nc1ccccc1
InChI:
InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
Key Properties
Melting Point
159-160.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.33 g/mol | CAS Common Chemistry |
| 264.325 g/mol | RDKit | |
| 264.1473925 g/mol | RDKit | |
| Canonical SMILES | O=C(NO)CCCCCCC(=O)NC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=WAEXFXRVDQXREF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160.5 °C | CAS Common Chemistry |
| Name | Vorinostat | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 85.41000000000001 Ų | RDKit |
| LogP | 3.960900000000003 | RDKit |
| Molar Refractivity | 75.71810000000004 | RDKit |
