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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 53746-45-5
• MDL Number: MFCD00242722
• PubChem SID: 162076246
• PubChem CID: 44119558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.0602
• LogD (pH = 7.4): 7.0602
• Log P: 7.0602
• Molar Refractivity: 134.5066 cm^3
• Polarizability: 55.7456 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CY1678900
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02158038

Calcium Salt
Hydrate