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Home Carboxys 2-methyl-1H-imidazole-4,5-dicarboxylic acid

2-methyl-1H-imidazole-4,5-dicarboxylic acid

CAS No.:
5313-35-9
Catalog Number:
AG00DJRU
Molecular Formula:
C6H6N2O4
Molecular Weight:
170.1228
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Product Description
Catalog Number:
AG00DJRU
Chemical Name:
2-methyl-1H-imidazole-4,5-dicarboxylic acid
CAS Number:
5313-35-9
Molecular Formula:
C6H6N2O4
Molecular Weight:
170.1228
MDL Number:
MFCD00126943
IUPAC Name:
2-methyl-1H-imidazole-4,5-dicarboxylic acid
InChI:
InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)
InChI Key:
DCYCQZSHGUXYGP-UHFFFAOYSA-N
SMILES:
Cc1nc(c([nH]1)C(=O)O)C(=O)O
EC Number:
226-170-8
NSC Number:
72089
Properties
Complexity:
218  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.033g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
170.124g/mol
Monoisotopic Mass:
170.033g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2  
Literature
Title Journal
Fluorescent-based solid sensor for HSO4(-) in water. Photochemistry and photobiology 20100101
New 2-methylimidazole-dicarboxylic acid molecular crystals: crystal structure and proton conductivity. Journal of physics. Condensed matter : an Institute of Physics journal 20090826
Diaqua-bis(2-methyl-1H-imidazol-3-ium-4,5-dicarboxyl-ato-κO,O')magnesium. Acta crystallographica. Section E, Structure reports online 20090701
Evaluating hydrogen bond interactions in enzymes containing Mn(III)-histidine complexation using manganese-imidazole complexes. Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry 20030201
Properties