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15935-54-3,MFCD08063737
Catalog No.:AA001QK8
15935-54-3 | Benzeneacetic acid, 4-(2-carboxypropyl)-α-methyl-
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Technical Information
Catalog Number:
AA001QK8
Chemical Name:
Benzeneacetic acid, 4-(2-carboxypropyl)-α-methyl-
CAS Number:
15935-54-3
Molecular Formula:
C13H16O4
Molecular Weight:
236.2637
MDL Number:
MFCD08063737
IUPAC Name:
3-[4-(1-carboxyethyl)phenyl]-2-methylpropanoic acid
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)
InChI Key:
DIVLBIVDYADZPL-UHFFFAOYSA-N
SMILES:
OC(=O)C(Cc1ccc(cc1)C(C(=O)O)C)C
Properties
Computed Properties
 
Complexity:
279  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.105g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
236.267g/mol
Monoisotopic Mass:
236.105g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
2  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

Synonyms
 
carboxyibuprofen 
Carboxyibuprofen 
Benzenepropanoic acid, 4-(1-carboxyethyl)-alpha-methyl- 
CHEMBL3544650 
CTK8G0257 
CHEBI:133199 
AKOS030255447 
FT-0670259 
4-(1-Carboxyethyl)-|A-methyl-benzenepropanoic Acid 
Carboxyibuprofen, VETRANAL(TM), analytical standard 
J-009596 
2-(4-(2-CARBOXYLPROPYL)PHENYL)OROPIONIC ACID 
15935-54-3 
3-[4-(1-Carboxyethyl)phenyl]-2-methylpropionic acid 
3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID 
2,4 inverted exclamation mark -(2-Carboxypropyl)phenylpropionic Acid 
carboxy-ibuprofen 
UNII-2RI5XR466K 
2RI5XR466K 
CID10444113 
Ibuprofen Carboxylic Acid (Mixture of Diastereomers) 
3-[4-(1-carboxyethyl)phenyl]-2-methyl-propanoic Acid 
Ibuprofen COOH 
Ibuprofen Carboxylic Acid(Mixture of Diastereomers) 
ibuprofen carboxylic acid 
2,4'-(2-Carboxypropyl)phenylpropionic acid 
2-(4-(2-Carboxypropyl)phenyl)propionic acid 
Benzeneacetic acid, 4-(2-carboxypropyl)-alpha-methyl- 
2-[4-(2-Carboxypropyl)phenyl]propionic acid 
Literature

Title: LC-MS-MS determination of ibuprofen, 2-hydroxyibuprofen enantiomers, and carboxyibuprofen stereoisomers for application in biotransformation studies employing endophytic fungi.

Journal: Analytical and bioanalytical chemistry 20110101

Title: Behaviour of pharmaceutical products and biodegradation intermediates in horizontal subsurface flow constructed wetland. A microcosm experiment.

Journal: The Science of the total environment 20080501

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