1-Methyl-1h-imidazole-4-carboxylic acid methyl ester

The 1H-Imidazole-4-carboxylicacid, 1-methyl-, methyl ester, with the CAS registry number 17289-19-9, has the systematic name of methyl 1-methyl-1H-imidazole-4-carboxylate. It belongs to the following product categories: Blocks; Carboxes; Imidazoles. And the molecular formula of the chemical is C₆H₈N₂O₂.

The characteristics of 1H-Imidazole-4-carboxylicacid, 1-methyl-, methyl ester are as followings: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.69; (8)ACD/KOC (pH 7.4): 17.82; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.12 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 36.52 cm³; (15)Molar Volume: 117.9 cm³; (16)Polarizability: 14.47×10^-24cm³; (17)Surface Tension: 39 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 125.9 °C; (20)Enthalpy of Vaporization: 52.36 kJ/mol; (21)Boiling Point: 284.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00294 mmHg at 25°C.

Preparation of 1H-Imidazole-4-carboxylicacid, 1-methyl-, methyl ester: This chemical can be prepared by 1-methyl-1H-imidazole-4-carboxylic acid and methanol. The reaction will need reagent HCl. The reaction time is 12 hours with heating, and the yield is about 90%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1ncn(c1)C
(2)InChI: InChI=1/C6H8N2O2/c1-8-3-5(7-4-8)6(9)10-2/h3-4H,1-2H3
(3)InChIKey: KZPZTVKOJSKVBV-UHFFFAOYAM