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Phenylbutazone
CAS: 50-33-9 | C19H20N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50-33-9
- Molecular Formula
- C19H20N2O2
- Molecular Mass
- 308.38 g/mol
Identifiers
CAS Registry Number
50-33-9
SMILES
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChI Key
VYMDGNCVAMGZFE-UHFFFAOYSA-N
InChI
InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
Names and Synonyms
- Phenylbutazone Common Name
- 3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl- Synonym
- 4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione Synonym
- G 13,871 Synonym
- Artrizin Synonym
- Butalidon Synonym
- Butapirazol Synonym
- Butazolidin Synonym
- Butazolidine Synonym
- Butidiona Synonym
- 4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine Synonym
- 4-Butyl-1,2-diphenylpyrazolidine-3,5-dione Synonym
- 3,5-Dioxo-1,2-diphenyl-4-n-butylpyrazolidine Synonym
- Diphebuzol Synonym
- Diphenylbutazone Synonym
- 1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione Synonym
- Fenibutazona Synonym
- Phebuzine Synonym
- Phenylbutazone Synonym
- Pirarreumol B Synonym
- Reudo Synonym
- Reudox Synonym
- Reumuzol Synonym
- Shigrodin Synonym
- Ticinil Synonym
- Butadion Synonym
- Butadione Synonym
- VAC-10 Synonym
- Pyrabutol Synonym
- 1,2-Diphenyl-3,5-dioxo-4-n-butylpyrazolidine Synonym
- 1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine Synonym
- Fenylbutazon Synonym
- Alindor Synonym
- Flexazone Synonym
- Ia-But Synonym
- Antadol Synonym
- Buzon Synonym
- R-3-ZON Synonym
- Anuspiramin Synonym
- Ecobutazone Synonym
- Fenotone Synonym
- Bunetzone Synonym
- Fenilbutina Synonym
- Zolaphen Synonym
- Azolid Synonym
- Betazed Synonym
- Benzone Synonym
- Butoz Synonym
- Butacote Synonym
- Tencodyne Synonym
- Fenibutal Synonym
- Robizone Synonym
- Mephabutazon Synonym
- Bizolin 200 Synonym
- Uzone Synonym
- 4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione Synonym
- Butartrina Synonym
- Butazina Synonym
- Arthrizon Synonym
- Reumazin Synonym
- Todalgil Synonym
- Artropan Synonym
- Kadol Synonym
- Butapirazole Synonym
- Equipalazone Synonym
- Phenylbutazon Synonym
- Alkazone Synonym
- NSC 25134 Synonym
- Tevcodyne Synonym
- Butatron Synonym
- Phen-Buta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.38 g/mol | CAS Common Chemistry |
| 308.3810000000001 g/mol | RDKit | |
| 308.381 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.19 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1N(C=2C=CC=CC2)N(C=3C=CC=CC3)C(=O)C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VYMDGNCVAMGZFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105 °C | CAS Common Chemistry |
| Name | Phenylbutazone | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 3.7878000000000025 | RDKit |
| 3.7878 | RDKit | |
| Molar Refractivity | 90.87100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 308.15247787999994 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
160
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120
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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.
