(2R)-2-(3-fluoro-4-phenylphenyl)propanoic acid

• ChemBase ID: 72780
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: c1c(c(cc(c1)[C@H](C(=O)O)C)F)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
• InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(3-fluoro-4-phenylphenyl)propanoic acid
• IUPAC Traditional name: flurbiprofen sodium; ocufen
• Synonyms: (R)-2-Flurbiprofen; Tarenflurbil; (R)-(-)-2-Fluoro-α-methyl-4-biphenylacetic acid; Urbifen; Ansaid; Flurwood; Froben; Flurbiprofen(Ansaid); (R)-2-氟比洛芬; 氟比洛芬; (R)-(-)-2-氟-α-甲基-4-联苯乙酸

Database IDs

• CAS Number: 51543-40-9; 5104-49-4
• EC Number: 257-264-7
• MDL Number: MFCD00869714
• PubChem SID: 24878847; 162037701
• PubChem CID: 92337

CALCULATED PROPERTIES

• Acid pKa: 4.4217577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8323648
• LogD (pH = 7.4): 1.0727731
• Log P: 3.9439077
• Molar Refractivity: 67.2927 cm^3
• Polarizability: 26.955172 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113 °C(lit.)

Safety Information

• Storage Condition: -20°C
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Pharmacology Properties

• Gene Information: human ... IL8RA(3577)

Product Information

• Purity: 97%
• Salt Data: Free Base
• Linear Formula: C6H5C6H3(F)CH(CH3)CO2H

DETAILS

Selleck Chemicals - S1679

Research Area: Inflammation
Biological Activity:
Flurbiprofen is a member of the phenylalkanoic acid derivative family of non-steroidal anti-inflammatory drugs (NSAIDs) used to treat the inflammation and pain of arthritis. [1]

Sigma Aldrich - 545740

Biochem/physiol Actions
gamma secretase inhibitor; amyloid Abeta 42 lowering agent
Packaging
1 g in glass bottle

REFERENCES

• http://en.wikipedia.org/wiki/Flurbiprofen