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

• ChemBase ID: 137545
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: C[C@@H](c1ccc(c(c1)F)c1ccccc1)C(=O)O
• 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-/m0/s1
• InChIKey: SYTBZMRGLBWNTM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid
• IUPAC Traditional name: (S)-flurbiprofen
• Synonyms: (S)-(+)-Flurbiprofen; (S)-(+)-2-Fluoro-α-methyl-4-biphenylacetic acid; (S)-(+)-氟比洛芬; (S)-(+)-2-氟-α-甲基-4-联苯乙酸

Database IDs

• CAS Number: 51543-39-6
• EC Number: 257-263-1
• MDL Number: MFCD00866152
• PubChem SID: 24871839; 162231807
• PubChem CID: 72099

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: 109-110 °C(lit.)
• Optical Rotation: [α]24/D +43°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 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 3

Pharmacology Properties

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

Product Information

• Purity: 98%
• Linear Formula: C6H5C6H3(F)CH(CH3)CO2H

DETAILS

Sigma Aldrich - 482641

Packaging
500 mg in glass bottle