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53746-45-5 molecular structure
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dihydrate {[2-(3-phenoxyphenyl)propanoyl]oxy}calcio 2-(3-phenoxyphenyl)propanoate

ChemBase ID: 89366
Molecular Formular: C30H30CaO8
Molecular Mass: 558.6324
Monoisotopic Mass: 558.1566589
SMILES and InChIs

SMILES:
O(c1cc(ccc1)C(C(=O)O[Ca]OC(=O)C(c1cccc(c1)Oc1ccccc1)C)C)c1ccccc1.O.O
Canonical SMILES:
O=C(C(c1cccc(c1)Oc1ccccc1)C)O[Ca]OC(=O)C(c1cccc(c1)Oc1ccccc1)C.O.O
InChI:
InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
InChIKey:
LZPBLUATTGKZBH-UHFFFAOYSA-L

Cite this record

CBID:89366 http://www.chembase.cn/molecule-89366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dihydrate {[2-(3-phenoxyphenyl)propanoyl]oxy}calcio 2-(3-phenoxyphenyl)propanoate
IUPAC Traditional name
dihydrate {[2-(3-phenoxyphenyl)propanoyl]oxy}calcio 2-(3-phenoxyphenyl)propanoate
Synonyms
Fenoprofen calcium salt dihydrate
2-(3-Phenoxyphenyl)propanoic acid calcium salt dihydrate
Calcium-2-(m-Phenoxyphenyl)propionate, Hydrate
Fenopron
Nalfon
Nalgesic
dl-2-(3-Phenoxyphenyl)-Propionic Acid Calcium Salt, Hydrate.
FENOPROFEN CALCIUM SALT HYDRATE
CAS Number
53746-45-5
MDL Number
MFCD00242722
PubChem SID
162076246
PubChem CID
44119558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0602  LogD (pH = 7.4) 7.0602 
Log P 7.0602  Molar Refractivity 134.5066 cm3
Polarizability 55.7456 Å3 Polar Surface Area 71.06 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
CY1678900 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02158038 external link
Calcium Salt
Hydrate

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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