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5313-35-9

Basic Information
CAS No.: 5313-35-9
Name: 2-methyl-1H-imidazole-4,5-dicarboxylic acid
Article Data: 14
Molecular Structure:
Molecular Structure of 5313-35-9 (2-methyl-1H-imidazole-4,5-dicarboxylic acid)
Formula: C6H6N2O4
Molecular Weight: 170.125
Synonyms: Imidazole-4,5-dicarboxylicacid, 2-methyl- (6CI,7CI,8CI);2-Methylimidazole-4,5-dicarboxylic acid;IEM1574;NSC 72089;2-methyl-1H-imidazole-4,5-dicarboxylic acid;2-Methyl-1H-imidazole-4,5-dicarboxylic acid;
EINECS: 226-170-8
Density: 1.662 g/cm3
Melting Point: 263-265 °C
Boiling Point: 606.2 °C at 760 mmHg
Flash Point: 320.4 °C
PSA: 103.28000
LogP: 0.11450
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Specification

The 1H-Imidazole-4,5-dicarboxylicacid, 2-methyl-, with the CAS registry number 5313-35-9 and EINECS registry number 226-170-8, has the systematic name of 2-methyl-1H-imidazole-4,5-dicarboxylic acid. And the molecular formula of this chemical is C6H6N2O4.

The physical properties of 1H-Imidazole-4,5-dicarboxylicacid, 2-methyl- are as following: (1)ACD/LogP: -1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.22; (4)ACD/LogD (pH 7.4): -5.44; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.42 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 37.46 cm3; (15)Molar Volume: 102.3 cm3; (16)Polarizability: 14.85×10-24cm3; (17)Surface Tension: 99.2 dyne/cm; (18)Density: 1.662 g/cm3; (19)Flash Point: 320.4 °C; (20)Enthalpy of Vaporization: 94.74 kJ/mol; (21)Boiling Point: 606.2 °C at 760 mmHg; (22)Vapour Pressure: 1.52E-15 mmHg at 25°C.

Preparation of 1H-Imidazole-4,5-dicarboxylicacid, 2-methyl-: This chemical can be prepared by 2-methyl-1H-benzoimidazole. The reaction will need reagent K2cr2O7 and aqueous H2SO4.
1H-Imidazole-4,5-dicarboxylicacid, 2-methyl- can be prepared by 2-methyl-1H-benzoimidazole

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(nc(n1)C)C(=O)O
(2)InChI: InChI=1/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)
(3)InChIKey: DCYCQZSHGUXYGP-UHFFFAOYAC