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Molecule
Plinabulin
CAS: 714272-27-2 · C19H20N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 714272-27-2
- Molecular Formula
- C19H20N4O2
- Molecular Mass
- 336.39 g/mol
Identifiers
CAS Registry Number
714272-27-2
SMILES
CC(C)(C)c1[nH]cnc1/C=c1nc(O)/c(=C/c2ccccc2)nc1O
InChI Key
UNRCMCRRFYFGFX-TYPNBTCFSA-N
InChI
InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
Names and Synonyms
- Plinabulin Synonym
- 2,5-Piperazinedione, 3-[[5-(1,1-dimethylethyl)-1H-imidazol-4-yl]methylene]-6-(phenylmethylene)-, (3Z,6Z)- Synonym
- (3Z,6Z)-3-[[5-(1,1-Dimethylethyl)-1H-imidazol-4-yl]methylene]-6-(phenylmethylene)-2,5-piperazinedione Synonym
- NPI 2358 Synonym
- Plinabulin Synonym
- BPI 2358 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.39 g/mol | CAS Common Chemistry |
| 336.39500000000004 g/mol | RDKit | |
| 336.395 g/mol | RDKit | |
| 339.419 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Plinabulin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=CC=2NC=NC2C(C)(C)C)C(=O)NC1=CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | CAS Common Chemistry |
| InChI Key | InChIKey=UNRCMCRRFYFGFX-TYPNBTCFSA-N | CAS Common Chemistry |
| Name | Plinabulin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 94.92 Ų | RDKit |
| 89.54 Ų | chempirical lib | |
| LogP | 1.5659999999999996 | RDKit |
| 1.566 | RDKit | |
| Molar Refractivity | 95.47530000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| Exact Mass | 336.15862588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| 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.
External Resources
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MW = 336.39 g/mol. Edit any field — others recompute live.
