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.
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
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