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15935-54-3 molecular structure
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3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid

ChemBase ID: 157582
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
CC(Cc1ccc(cc1)C(C)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C(Cc1ccc(cc1)C(C(=O)O)C)C
InChI:
InChI=1S/C13H16O4/c1-8(12(14)15)7-10-3-5-11(6-4-10)9(2)13(16)17/h3-6,8-9H,7H2,1-2H3,(H,14,15)(H,16,17)
InChIKey:
DIVLBIVDYADZPL-UHFFFAOYSA-N

Cite this record

CBID:157582 http://www.chembase.cn/molecule-157582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
IUPAC Traditional name
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
Synonyms
2-[4-(2-Carboxypropyl)phenyl]propionic acid
3-[4-(1-Carboxyethyl)phenyl]-2-methylpropionic acid
Carboxyibuprofen
4-(1-Carboxyethyl)-α-methyl-benzenepropanoic Acid
2,4’-(2-Carboxypropyl)phenylpropionic Acid
Carboxyibuprofen
Ibuprofen Carboxylic Acid(Mixture of Diastereomers)
CAS Number
15935-54-3
MDL Number
MFCD08063737
Beilstein Number
5951324
PubChem SID
162251719
PubChem CID
10444113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10444113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.972794  H Acceptors
H Donor LogD (pH = 5.5) 0.45117104 
LogD (pH = 7.4) -3.0014312  Log P 2.7792835 
Molar Refractivity 62.4232 cm3 Polarizability 24.263327 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMF expand Show data source
DMSO expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
114-116°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H16O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32443 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - I140015 external link
The major metabolite of Ibuprofen; may reduce the risk of cataract by protecting lenticular enzymes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bhuyan, K., et al.: Life Sci., 38, 1463 (1986)
  • • Blakytny, R., et al.: Biochem. J., 288, 303 (1986)
  • • Ganea, E., et al.: Eur. J. Biochem., 231, 181 (1986)
  • • Mitchell, J., et al.: Br. J. Pharmacol., 128, 1121 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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