Fenoprofen calcium salt dihydrate

C30H30CaO8CAS 53746-45-5558.64 g/mol

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O−OOO−OOH2OH2OCa2+
Carboxylic acidEther

Properties

Molecular formula
C30H30CaO8
Molar mass
558.64 g/mol
Exact mass
558.1567 Da
logP
2.46Crippen estimate
Polar surface area
78.0 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
53746-45-5
SMILES
CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.CC(C([O-])=O)c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

2 names
  • Benzeneacetic acid, α-methyl-3-phenoxy-, calcium salt, hydrate (2:1:2)
  • Benzeneacetic acid, α-methyl-3-phenoxy-, calcium salt, dihydrate

Work with Fenoprofen calcium salt dihydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fenoprofen31879-05-7Free acid

Similar compounds

Flurbiprofen sodium56767-76-143 % similar Naproxen sodium26159-34-242 % similar (2S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile61826-76-440 % similar 3-Phenoxybenzoic acid3739-38-640 % similar Calcium lactate pentahydrate5743-47-539 % similar Fenpropathrin39515-41-839 % similar Fenpropathrin64257-84-739 % similar Fenvalerate51630-58-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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