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Home > Imidazoles > 402944-83-6
402944-83-6 | 4-(2-ETHYL-BENZOIMIDAZOL-1-YL)-4-OXO-BUTYRIC ACID
CAS No: 402944-83-6 Catalog No: AG0073PP MDL No:MFCD02630703
Product Description
Catalog Number:
AG0073PP
Chemical Name:
4-(2-ETHYL-BENZOIMIDAZOL-1-YL)-4-OXO-BUTYRIC ACID
CAS Number:
402944-83-6
Molecular Formula:
C13H14N2O3
Molecular Weight:
246.2619
MDL Number:
MFCD02630703
IUPAC Name:
4-(2-ethylbenzimidazol-1-yl)-4-oxobutanoic acid
InChI:
InChI=1S/C13H14N2O3/c1-2-11-14-9-5-3-4-6-10(9)15(11)12(16)7-8-13(17)18/h3-6H,2,7-8H2,1H3,(H,17,18)
InChI Key:
JIAWJBJHVBSEBC-UHFFFAOYSA-N
SMILES:
CCc1nc2c(n1C(=O)CCC(=O)O)cccc2
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
246.266g/mol
Monoisotopic Mass:
246.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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