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Home > Imidazoles > 81334-29-4
81334-29-4 | 2-(4-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid
CAS No: 81334-29-4 Catalog No: AG00JCAL MDL No:MFCD12028093
Product Description
Catalog Number:
AG00JCAL
Chemical Name:
2-(4-ethyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid
CAS Number:
81334-29-4
Molecular Formula:
C12H13N3O3
Molecular Weight:
247.2499
MDL Number:
MFCD12028093
IUPAC Name:
2-(4-ethyl-4-methyl-5-oxo-1H-imidazol-2-yl)pyridine-3-carboxylic acid
InChI:
InChI=1S/C12H13N3O3/c1-3-12(2)11(18)14-9(15-12)8-7(10(16)17)5-4-6-13-8/h4-6H,3H2,1-2H3,(H,16,17)(H,14,15,18)
InChI Key:
BXOKENWBKGSFEL-UHFFFAOYSA-N
SMILES:
CCC1(C)N=C(NC1=O)c1ncccc1C(=O)O
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.096g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
247.254g/mol
Monoisotopic Mass:
247.096g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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