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Oxazolidin
CAS: 129-20-4 | C19H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-20-4
Molecular Formula:
C19H20N2O3
Molecular Weight:
324.38000000000005 g/mol
Names and Synonyms:
Oxazolidin
4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine
p-Hydroxyphenylbutazone
Tendearil
Tanderil
Tandearil
1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine
Oxyphenylbutazone
Oxyphenobutazone
Oxyphenbutazone
Oxazolidin
Metabolite I
1-p-Hydroxyphenyl-2-phenyl-3,5-dioxo-4-n-butylpyrazolidine
1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedione
4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione
G 27202
4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione
3,5-Pyrazolidinedione, 4-butyl-1-(p-hydroxyphenyl)-2-phenyl-
3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-
NSC 526053
Californit
Frabel
Visubutina
Rapostan
Ro 04-4410
Romaxin
Suganril
Offitril
Flamaril
Neo-Farmadol
Butapirone
Flogitolo
Telidal
Floghene
Tandacote
Oxalid
Crovaril
Flogoril
p-Oxyphenylbutazone
4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,4-pyrazolidinedione
1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-n-butylpyrazolidine
Identifiers:
SMILES:
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
InChI:
InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 324.38 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N(C=2C=CC=CC2)N(C3=CC=C(O)C=C3)C(=O)C1CCCC None | Legacy Database |
| cas-inchi | InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HFHZKZSRXITVMK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96 °C None | Legacy Database |
| cas-name | Oxazolidin None | Legacy Database |
| LogP | 3.493400000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 324.38000000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 324.14739249999997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 24 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 60.85 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 92.53580000000005 | RDKit |
