2-(3-phenoxyphenyl)propanoic acid calcium dihydride hydrate

• ChemBase ID: 130719
• Molecular Formular: C15H16CaO4
• Molecular Mass: 300.36314
• Monoisotopic Mass: 300.06744997
• SMILES: CC(c1cccc(c1)Oc1ccccc1)C(=O)O.O.[Ca]
• Canonical SMILES: OC(=O)C(c1cccc(c1)Oc1ccccc1)C.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
• InChIKey: TUWXDZBTJRWTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenoxyphenyl)propanoic acid calcium dihydride hydrate
• IUPAC Traditional name: fenoprofen calcium dihydride hydrate
• Synonyms: Fenoprofen calcium salt hydrate; (±)-2-(3-苯氧基苯基)丙酸; 非诺洛芬 钙盐 水合物

Database IDs

• CAS Number: 53746-45-5
• EC Number: 252-107-9
• MDL Number: MFCD00242722
• PubChem SID: 162224997; 24894774
• PubChem CID: 16219353

CALCULATED PROPERTIES

• Acid pKa: 3.9589744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.10536
• LogD (pH = 7.4): 0.47214115
• Log P: 3.6542675
• Molar Refractivity: 68.1809 cm^3
• Polarizability: 26.6848 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: CY1678900
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97% (HPLC)
• Grade: analytical standard, for drug analysis