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53623-37-3,MFCD00100659
Catalog No.:AA003I1G
53623-37-3 | 3-(4-Ethoxybenzoyl)propionic acid
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Technical Information
Catalog Number:
AA003I1G
Chemical Name:
3-(4-Ethoxybenzoyl)propionic acid
CAS Number:
53623-37-3
Molecular Formula:
C12H14O4
Molecular Weight:
222.2372
MDL Number:
MFCD00100659
IUPAC Name:
4-(4-ethoxyphenyl)-4-oxobutanoic acid
InChI:
InChI=1S/C12H14O4/c1-2-16-10-5-3-9(4-6-10)11(13)7-8-12(14)15/h3-6H,2,7-8H2,1H3,(H,14,15)
InChI Key:
HXMFVOXVXQBEEJ-UHFFFAOYSA-N
SMILES:
CCOc1ccc(cc1)C(=O)CCC(=O)O
Properties
Computed Properties
 
Complexity:
241  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.089g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
222.24g/mol
Monoisotopic Mass:
222.089g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  

Synonyms
 
4-(4-ethoxyphenyl)-4-oxobutanoic acid 
53623-37-3 
Oprea1_267646 
MLS000550850 
AC1Q367N 
SCHEMBL4262518 
CHEMBL1742087 
CTK4J8491 
HMS547F01 
DTXSID50352400 
HMS2455P11 
ZINC133169 
3-(4-Ethoxybenzoyl)propionic acid 
MFCD00100659 
SBB013740 
STK202165 
Benzenebutanoic acid,4-ethoxy-g-oxo- 
AKOS000200526 
MCULE-5496444567 
NE11230 
PS-4195 
RP05239 
4-Oxo-4-(4-ethoxyphenyl)butanoic acid 
HXMFVOXVXQBEEJ-UHFFFAOYSA-N 
KS-00002A48 
4-(4-Ethoxy-phenyl)-4-oxo-butyric acid 
SMR000144978 
DB-021652 
ST4087625 
TC-170203 
BB 0221115 
Benzenebutanoic acid, 4-ethoxy-.gamma.-oxo- 
FT-0616618 
Y9377 
4-(4-Ethoxyphenyl)-4-oxobutyric acid 
SR-01000513151 
J-513495 
SR-01000513151-1 
I14-101139 
3- propionicacid 
C12H14O4 
AR-1F6289 
CID725709 
5393-55-5 
ZERO/005861 
ACMC-20ank4 
AC1LDUV3 
AC1Q5VPB 
Maybridge1_002047 
Literature

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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