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51543-39-6 molecular structure
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(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid

ChemBase ID: 137545
Molecular Formular: C15H13FO2
Molecular Mass: 244.2609232
Monoisotopic Mass: 244.08995788
SMILES and InChIs

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

Cite this record

CBID:137545 http://www.chembase.cn/molecule-137545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
51543-39-6
EC Number
257-263-1
MDL Number
MFCD00866152
PubChem SID
162231807
24871839
PubChem CID
72099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
482641 external link Add to cart Please log in.
Data Source Data ID
PubChem 72099 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
109-110 °C(lit.) expand Show data source
Optical Rotation
[α]24/D +43°, c = 1 in chloroform 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
3 expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
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 3 expand Show data source
Gene Information
human ... IL8RA(3577) expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H5C6H3(F)CH(CH3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 482641 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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