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Fenoprofen Calcium Salt Dihydrate
CAS: 53746-45-5 | C15H16CaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53746-45-5
Molecular Formula:
C15H16CaO4
Molecular Mass:
300.37 g/mol
Names and Synonyms:
Fenoprofen Calcium Salt Dihydrate
Benzeneacetic acid, α-methyl-3-phenoxy-, calcium salt, hydrate (2:1:2)
Benzeneacetic acid, α-methyl-3-phenoxy-, calcium salt, dihydrate
Fenoprofen calcium salt dihydrate
Identifiers:
SMILES:
CC(C(=O)O)c1cccc(Oc2ccccc2)c1.O.[Ca]
InChI:
InChI=1S/C15H14O3.Ca.H2O/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;/h2-11H,1H3,(H,16,17);;1H2
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 | 300.37 g/mol | CAS Common Chemistry |
| 300.3670000000001 g/mol | RDKit | |
| 300.067449972 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)C(C=1C=CC=C(OC=2C=CC=CC2)C1)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O3.Ca.H2O/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;/h2-11H,1H3,(H,16,17);;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TUWXDZBTJRWTMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fenoprofen calcium salt dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.03 Ų | RDKit |
| LogP | 2.461500000000001 | RDKit |
| Molar Refractivity | 78.37660000000002 | RDKit |
