2-ETHYLPYRIDO[3,4-D]PYRIMIDIN-4(1H)-ONE

The Pyrido[3, 4-d]pyrimidin-4(3H)-one, 2-ethyl-, with the CAS registry number 161333-96-6, is also known as Pyrido[3, 4-d]pyrimidin-4(1H)-one, 2-ethyl- (9CI). This chemical's molecular formula is C₉H₉N₃O and molecular weight is 175.19. What's more, its systematic name is 2-Ethylpyrido[3, 4-d]pyrimidin-4(1H)-one.

Physical properties about Pyrido[3, 4-d]pyrimidin-4(3H)-one, 2-ethyl- are: (1)ACD/LogP: 0.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 33.76; (8)ACD/KOC (pH 7.4): 33.88; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.35 Å²; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 48.75 cm³; (15)Molar Volume: 130.9 cm³; (16)Polarizability: 19.32×10^-24 cm³; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 164.4 °C; (20)Enthalpy of Vaporization: 59.27 kJ/mol; (21)Boiling Point: 348.3 °C at 760 mmHg; (22)Vapour Pressure: 5.08E-05 mmHg at 25 °C.

Uses of Pyrido[3, 4-d]pyrimidin-4(3H)-one, 2-ethyl-: it is used to produce other chemicals. For example, it is used to produce 4-Chloro-2-ethyl-pyrido[3, 4-d]pyrimidine by heating. This reaction needs reagents POCl₃ and N, N-Dimethylaniline. Meanwhile, it needs solvent Benzene. The reaction time is 18 hours. The yield is about 35 %.

You can still convert the following datas into molecular structure:
(1) SMILES: CCC=2Nc1cnccc1C(=O)N=2
(2) InChI: InChI=1/C9H9N3O/c1-2-8-11-7-5-10-4-3-6(7)9(13)12-8/h3-5H,2H2,1H3,(H,11,12,13)
(3) InChIKey: LZVTYGZUUBGUAD-UHFFFAOYAS