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Indobufen
CAS: 63610-08-2 | C18H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63610-08-2
Molecular Formula:
C18H17NO3
Molecular Mass:
295.34 g/mol
Names and Synonyms:
Indobufen
Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-ethyl-
Benzeneacetic acid, 4-(1,3-dihydro-1-oxo-2H-isoindol-2-yl)-α-ethyl-, (±)-
4-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-α-ethylbenzeneacetic acid
Indobufen
Ibustrin
1-Oxo-2-[p-[(α-ethyl)carboxymethyl]phenyl]isoindoline
K 3920
K 2930
2-[p-(1-Oxo-2-isoindolinyl)phenyl]butyric acid
2-(4-(1-Oxoisoindolin-2-yl)phenyl)butanoic acid
Identifiers:
SMILES:
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
InChI:
InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
Key Properties
Melting Point
183 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.34 g/mol | CAS Common Chemistry |
| 295.33799999999997 g/mol | RDKit | |
| 295.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)N2C(=O)C=3C=CC=CC3C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=AYDXAULLCROVIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183 °C | CAS Common Chemistry |
| Name | Indobufen | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 3.425200000000002 | RDKit |
| Molar Refractivity | 84.06530000000005 | RDKit |
