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68767-14-6 molecular structure
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2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid

ChemBase ID: 155678
Molecular Formular: C15H18O3
Molecular Mass: 246.30162
Monoisotopic Mass: 246.12559444
SMILES and InChIs

SMILES:
CC(c1ccc(cc1)CC1CCCC1=O)C(=O)O
Canonical SMILES:
OC(=O)C(c1ccc(cc1)CC1CCCC1=O)C
InChI:
InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)
InChIKey:
YMBXTVYHTMGZDW-UHFFFAOYSA-N

Cite this record

CBID:155678 http://www.chembase.cn/molecule-155678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(2-oxocyclopentyl)methyl]phenyl}propanoic acid
IUPAC Traditional name
loxoprofen
Synonyms
α-Methyl-4-[(2-oxocyclopentyl)methyl]benzeneacetic acid
Koloxo
Loxoprofen
2-(4-((2-Oxocyclopentyl)methyl)phenyl)propanoic acid
CAS Number
68767-14-6
MDL Number
MFCD00864331
PubChem SID
162249816
24278509
PubChem CID
3965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.191381  H Acceptors
H Donor LogD (pH = 5.5) 2.0188732 
LogD (pH = 7.4) 0.3064167  Log P 3.345719 
Molar Refractivity 68.799 cm3 Polarizability 26.751402 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... PTGS1(5742), PTGS2(5743) expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C15H18O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L0664 external link
Application
Anti-inflammatory; analgesic

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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