1H-Imidazole-5-carboxylicacid, ethyl ester (23785-21-9)

The IUPAC name of 1H-Imidazole-5-carboxylicacid, ethyl ester is ethyl 1H-imidazole-5-carboxylate. With the CAS registry number 23785-21-9, it is also named as Imidazole-5-carboxylic acid, ethyl ester; C 751. The product's categories are blocks, carboxes, imidazoles, pharmacetical and heterocycle. It is white crystalline powder which is soluble in ethanol, dilute hydrochloric acid, alkali hydroxide solution, and slightly soluble in water. This chemical can be used as anti-leptospirosis drug. 1H-Imidazole-5-carboxylicacid, ethyl ester is obtained by acetyl glycine with condensation, cyclization and elimination.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 1.62; (6)ACD/BCF (pH 7.4): 1.66; (7)ACD/KOC (pH 5.5): 48.7; (8)ACD/KOC (pH 7.4): 50.11; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.521; (13)Molar Refractivity: 35.18 cm³; (14)Molar Volume: 115.3 cm³; (15)Polarizability: 13.94×10^-24 cm³; (16)Surface Tension: 49.2 dyne/cm; (17)Enthalpy of Vaporization: 56.11 kJ/mol; (18)Vapour Pressure: 0.000337 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 4; (21)Exact Mass: 140.058578; (22)MonoIsotopic Mass: 140.058578; (23)Topological Polar Surface Area: 55; (24)Heavy Atom Count: 10; (25)Complexity: 127.

People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCC)c1cncn1;
2.InChI: InChI=1/C6H8N2O2/c1-2-10-6(9)5-3-7-4-8-5/h3-4H,2H2,1H3,(H,7,8);
3.InChIKey: KLWYPRNPRNPORS-UHFFFAOYAA.