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1105193-75-6,MFCD16652660
Catalog No.:AA01AQAF
1105193-75-6 | [4-(4-METHOXYPHENYL)-6-OXOPYRIMIDIN-1(6(H))-YL]ACETIC ACID
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Technical Information
Catalog Number:
AA01AQAF
Chemical Name:
[4-(4-METHOXYPHENYL)-6-OXOPYRIMIDIN-1(6(H))-YL]ACETIC ACID
CAS Number:
1105193-75-6
Molecular Formula:
C13H12N2O4
Molecular Weight:
260.2454
MDL Number:
MFCD16652660
IUPAC Name:
2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
InChI:
InChI=1S/C13H12N2O4/c1-19-10-4-2-9(3-5-10)11-6-12(16)15(8-14-11)7-13(17)18/h2-6,8H,7H2,1H3,(H,17,18)
InChI Key:
VSQDWBNJNHHUJV-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1ncn(c(=O)c1)CC(=O)O
Properties
Computed Properties
 
Complexity:
422  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.08g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
260.249g/mol
Monoisotopic Mass:
260.08g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7  

Synonyms
 
[4-(4-methoxyphenyl)-6-oxopyrimidin-1(6{H})-yl]acetic acid 
1105193-75-6 
ZINC26420329 
AKOS005207821 
MCULE-8393567807 
L-4865 
[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid 
F1967-0263 
Literature
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