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5104-49-4 molecular structure
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(2R)-2-(3-fluoro-4-phenylphenyl)propanoic acid

ChemBase ID: 72780
Molecular Formular: C15H13FO2
Molecular Mass: 244.2609232
Monoisotopic Mass: 244.08995788
SMILES and InChIs

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

Cite this record

CBID:72780 http://www.chembase.cn/molecule-72780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
5104-49-4
51543-40-9
EC Number
257-264-7
MDL Number
MFCD00869714
PubChem SID
162037701
24878847
PubChem CID
92337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4217577  H Acceptors
H Donor LogD (pH = 5.5) 2.8323648 
LogD (pH = 7.4) 1.0727731  Log P 3.9439077 
Molar Refractivity 67.2927 cm3 Polarizability 26.955172 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
110-113 °C(lit.) expand Show data source
Storage Condition
-20°C expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Gene Information
human ... IL8RA(3577) expand Show data source
Purity
97% expand Show data source
Salt Data
Free Base expand Show data source
Linear Formula
C6H5C6H3(F)CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
Selleck Chemicals - S1679 external link
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 external link
Biochem/physiol Actions
gamma secretase inhibitor; amyloid Abeta 42 lowering agent
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Flurbiprofen
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PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

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