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51146-55-5 molecular structure
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2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid

ChemBase ID: 157583
Molecular Formular: C13H18O3
Molecular Mass: 222.28022
Monoisotopic Mass: 222.12559444
SMILES and InChIs

SMILES:
CC(c1ccc(cc1)CC(C)(C)O)C(=O)O
Canonical SMILES:
CC(c1ccc(cc1)CC(O)(C)C)C(=O)O
InChI:
InChI=1S/C13H18O3/c1-9(12(14)15)11-6-4-10(5-7-11)8-13(2,3)16/h4-7,9,16H,8H2,1-3H3,(H,14,15)
InChIKey:
UJHKVYPPCJBOSG-UHFFFAOYSA-N

Cite this record

CBID:157583 http://www.chembase.cn/molecule-157583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
IUPAC Traditional name
2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoic acid
Synonyms
4-(2-Hydroxy-2-methylpropyl)-α-methyl-benzeneacetic Acid
2,4’-(2-Hydroxy-2-methylpropyl)phenylpropionic Acid
Hydroxyibuprofen
Ibuprofen OH
rac 2-Hydroxy Ibuprofen
2-[4-(2-Hydroxy-2-methylpropyl)phenyl]propionic acid
2-Hydroxyibuprofen
CAS Number
51146-55-5
MDL Number
MFCD08275592
Beilstein Number
3051852
PubChem SID
162251720
PubChem CID
10443535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10443535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.629826  H Acceptors
H Donor LogD (pH = 5.5) 1.4482847 
LogD (pH = 7.4) -0.32877558  Log P 2.3724434 
Molar Refractivity 62.568 cm3 Polarizability 24.266338 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Cyclohexane expand Show data source
Melting Point
120-122°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)
C13H18O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32451 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - H942860 external link
A human metabolite of Ibuprofen.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bales, J., et al.: Clin. Chem., 31, 757 (1985)
  • • Maurer, H., et al.: J. Anal. Toxicol., 25, 237 (1985)
  • • Zwiener, C., et al.: Anal. Bioanal. Chem., 372, 569 ( 2002), de Bernardi, B., et al.: J. Clin. Oncol., 21, 1592 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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