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Loxoprofen
CAS: 68767-14-6 | C15H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68767-14-6
Molecular Formula:
C15H18O3
Molecular Mass:
246.31 g/mol
Names and Synonyms:
Loxoprofen
Benzeneacetic acid, α-methyl-4-[(2-oxocyclopentyl)methyl]-
α-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid
Loxoprofen
2-[4-[(2-Oxocyclopentan-1-yl)methyl]phenyl]propionic acid
2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propionic acid
2-[4-[(2-Oxocyclopentyl)methyl]phenyl]propanoic acid
Identifiers:
SMILES:
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
InChI:
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
Key Properties
Boiling Point
190-195 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
108.5-111 °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 | 246.31 g/mol | CAS Common Chemistry |
| 246.30599999999993 g/mol | RDKit | |
| 246.125594436 g/mol | RDKit | |
| Boiling Point | 190-195 °C @ Press: 0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)CC2C(=O)CCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YMBXTVYHTMGZDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108.5-111 °C | CAS Common Chemistry |
| Name | Loxoprofen | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.37 Ų | RDKit |
| LogP | 2.7864000000000013 | RDKit |
| Molar Refractivity | 68.54480000000004 | RDKit |
