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Molecule
Fenoprofen Calcium Salt Dihydrate
CAS: 53746-45-5 · C15H16CaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53746-45-5
- Molecular Formula
- C15H16CaO4
- Molecular Mass
- 300.37 g/mol
Identifiers
CAS Registry Number
53746-45-5
SMILES
CC(C(=O)O)c1cccc(Oc2ccccc2)c1.O.[Ca]
InChI Key
TUWXDZBTJRWTMJ-UHFFFAOYSA-N
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
Names and Synonyms
- Fenoprofen Calcium Salt Dihydrate Synonym
- Benzeneacetic acid, α-methyl-3-phenoxy-, calcium salt, hydrate (2:1:2) Synonym
- Benzeneacetic acid, α-methyl-3-phenoxy-, calcium salt, dihydrate Synonym
- Fenoprofen calcium salt dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.37 g/mol | CAS Common Chemistry |
| 300.3670000000001 g/mol | RDKit | |
| 300.367 g/mol | RDKit | |
| 302.383 g/mol | chempirical lib | |
| 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 |
| 2.4615 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 78.37660000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 300.067449972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 300.37 g/mol. Edit any field — others recompute live.
