2-AMINO-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER

The CAS registry number of 5-Pyrimidinecarboxylicacid, 2-amino-, ethyl ester is 57401-76-0. It belongs to the product categories of Pharmacetical; API intermediates. This chemical is also known as 2-Amino-pyrimidine-5-carboxylic acid ethyl ester. The molecular formula of it is C₇H₉N₃O₂ and molecular weight is 167.17. Its systematic name and IUPAC name are the same which is called ethyl 2-aminopyrimidine-5-carboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.51; (6)ACD/BCF (pH 7.4): 2.51; (7)ACD/KOC (pH 5.5): 67.25; (8)ACD/KOC (pH 7.4): 67.29; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 43.07 cm³; (14)Molar Volume: 132.5 cm³; (15)Surface Tension: 58.1 dyne/cm; (16)Density: 1.261 g/cm³; (17)Flash Point: 164.9 °C; (18)Enthalpy of Vaporization: 59.35 kJ/mol; (19)Boiling Point: 349.1 °C at 760 mmHg.

Preparation: this chemical can be prepared by 2-formyl-3-hydroxy-acrylic acid ethyl ester, guanidine and acetate. This reaction will need reagent NaOEt and solvent ethanol. The reaction time is 4 hours by heating. The yield is about 35 %.

Uses of 5-Pyrimidinecarboxylicacid, 2-amino-, ethyl ester: it can be used to produce 2-amino-pyrimidine-5-carboxylic acid by heating. It will need reagent KOH and solvent methanol with reaction time of 5 hours. The yield is about 60 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1cnc(nc1)N
(2)InChI: InChI=1/C7H9N3O2/c1-2-12-6(11)5-3-9-7(8)10-4-5/h3-4H,2H2,1H3,(H2,8,9,10)
(3)InChIKey: GCGQBUJYXVSZBS-UHFFFAOYAB