Back to Search
Molecule
Phenylbutazone Sodium
CAS: 129-18-0 · C19H19N2NaO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129-18-0
- Molecular Formula
- C19H19N2NaO2
- Molecular Mass
- 330.36 g/mol
Identifiers
CAS Registry Number
129-18-0
SMILES
CCCC[c-]1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[Na+]
InChI Key
VYOUHDLOIRJOSW-UHFFFAOYSA-N
InChI
InChI=1S/C19H19N2O2.Na/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;/h4-13H,2-3,14H2,1H3;/q-1;+1
Names and Synonyms
- Phenylbutazone Sodium Common Name
- 3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-, ion(1-), sodium (1:1) Synonym
- 3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-, ion(1-), sodium Synonym
- 3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-, sodium deriv. Synonym
- Butazolidine sodium Synonym
- Diphenyldioxobutylpyrazolidine Synonym
- Phenylbutazone, sodium salt Synonym
- Phenylbutazone sodium Synonym
- Sodium phenylbutazone Synonym
- Sodium butazolidine Synonym
- GP 26872 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.36 g/mol | CAS Common Chemistry |
| 330.3630000000001 g/mol | RDKit | |
| 330.363 g/mol | RDKit | |
| 332.379 g/mol | chempirical lib | |
| Canonical SMILES | [Na+].O=C1[C-](C(=O)N(C=2C=CC=CC2)N1C=3C=CC=CC3)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N2O2.Na/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;/h4-13H,2-3,14H2,1H3;/q-1;+1 | CAS Common Chemistry |
| InChI Key | InChIKey=VYOUHDLOIRJOSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylbutazone sodium | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 44.0 Ų | RDKit |
| LogP | 0.05390000000000028 | RDKit |
| 0.0539 | RDKit | |
| Molar Refractivity | 91.84100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 330.13442212800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 330.36 g/mol. Edit any field — others recompute live.
