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

The Pyrido[2, 3-d]pyrimidin-4(3H)-one, with the CAS registry number 24410-19-3, is also known as 4-Oxo-3, 4-dihydropyrido(2, 3-d)pyrimidine. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C₇H₅N₃O and molecular weight is 147.13. What's more, its IUPAC name is 1H-Pyrido[2, 3-d]pyrimidin-4-one.

Physical properties about Pyrido[2, 3-d]pyrimidin-4(3H)-one are: (1)ACD/LogP: -0.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.72; (4)ACD/LogD (pH 7.4): -0.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.61; (8)ACD/KOC (pH 7.4): 9.54; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 45.56 Å²; (13)Index of Refraction: 1.73; (14)Molar Refractivity: 39.71 cm³; (15)Molar Volume: 99.5 cm³; (16)Polarizability: 15.74×10^-24 cm³; (17)Surface Tension: 62.6 dyne/cm; (18)Density: 1.47 g/cm³; (19)Flash Point: 163.2 °C; (20)Enthalpy of Vaporization: 59.03 kJ/mol; (21)Boiling Point: 346.2 °C at 760 mmHg; (22)Vapour Pressure: 5.85E-05 mmHg at 25 °C.

Preparation of Pyrido[2, 3-d]pyrimidin-4(3H)-one: this chemical is prepared by reaction of 2-Amino-nicotinic acid with Formamide. The reaction time is 20 minutes with reaction temperature of 150 °C. Other condition of this reaction is microwave irradiation. The yield is about 80 %.

Uses of Pyrido[2, 3-d]pyrimidin-4(3H)-one: it is used to produce other chemicals. For example, it is used to produce 3H-Pyrido[2, 3-d]pyrimidine-4-thione by heating. This reaction needs reagents P₂S₅ and Pyridine. The reaction time is 3 hours. The yield is about 78 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2\N=C/Nc1ncccc12
(2) InChI: InChI=1/C7H5N3O/c11-7-5-2-1-3-8-6(5)9-4-10-7/h1-4H,(H,8,9,10,11)
(3) InChIKey: XKEBMWRWBWRQAO-UHFFFAOYAW