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

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

CAS: 5313-35-9

Formula: C6H6N2O4

SMILES: CC1=NC(C(O)=O)=C(N1)C(O)=O

IUPAC: 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)

Composition: C (42.36%), H (3.56%), N (16.47%), O (37.62%)

Molar Mass: 170.124

Atom Count: 18

Heavy Atom Count: 12

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 170.032756681
Formal Charge 0
FSP3 0.17
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey DCYCQZSHGUXYGP-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 37.47
Topological Polar Surface Area 103.28
Polarizability 13.87
Ring Count 1
Rotatable Bond Count 2

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95% <5 Days 5313-35-9 $4,200.00$4,200.00
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97% <2 Days 5313-35-9 $125.35-$1,370.80$125.35$143.75$171.35$227.70$342.70$1,370.80
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