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Molecule
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
Identifiers
CAS Registry Number
149647-78-9
SMILES
ON=C(O)CCCCCCC(O)=Nc1ccccc1
InChI Key
WAEXFXRVDQXREF-UHFFFAOYSA-N
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)
Names and Synonyms
- Vorinostat Common Name
- Octanediamide, N1-hydroxy-N8-phenyl- Synonym
- Octanediamide, N-hydroxy-N′-phenyl- Synonym
- N1-Hydroxy-N8-phenyloctanediamide Synonym
- SAHA Synonym
- Suberoylanilide hydroxamic acid Synonym
- Vorinostat Synonym
- Zolinza Synonym
- N-Hydroxy-N′-phenyloctanediamide Synonym
- Suberoyl anilide bishydroxamide Synonym
- WT 171 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.33 g/mol | CAS Common Chemistry |
| 264.325 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 |
| 85.41 Ų | RDKit | |
| LogP | 3.960900000000003 | RDKit |
| 3.9609 | RDKit | |
| Molar Refractivity | 75.71810000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 264.1473925 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 264.33 g/mol. Edit any field — others recompute live.
