Pyrido[3,4-d]pyrimidine, 4-chloro-

The 4-Chloropyrido[3,4-d]pyrimidine, with the CAS registry number 51752-67-1, is also called pyrido[3,4-d]pyrimidine, 4-chloro-. It belongs to the product category of Chiral Chemicals. And the molecular formula of the chemical is C₇H₄ClN₃.

The characteristics of 4-Chloropyrido[3,4-d]pyrimidine are as followings: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): 0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 30.2; (8)ACD/KOC (pH 7.4): 30.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 38.67 Å²; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 43.26 cm³; (15)Molar Volume: 115.1 cm³; (16)Polarizability: 17.15×10^-24cm³; (17)Surface Tension: 66.9 dyne/cm; (18)Density: 1.437 g/cm³; (19)Flash Point: 174.3 °C; (20)Enthalpy of Vaporization: 53.52 kJ/mol; (21)Boiling Point: 316.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000776 mmHg at 25°C.

Production method of the 4-Chloropyrido[3,4-d]pyrimidine: It could be obtained by the reactant of 3H-pyrido[3,4-d]pyrimidin-4-one. This reaction needs the reagents of POCl₃, triethylamine, and the solvent of benzene. The yield is 65 %. In addition, this reaction should be taken for 18 hours by heating.

Uses of the 4-Chloropyrido[3,4-d]pyrimidine: It could react with 3-methyl-butylamine to obtain the 4-isoamylaminopyrido[3,4-d]pyrimidine. This reaction needs the solvent of ethanol. The yield is 78 %. In addition, this reaction should be taken for 1 hour by heating.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ncnc1cnccc12
(2)InChI: InChI=1/C7H4ClN3/c8-7-5-1-2-9-3-6(5)10-4-11-7/h1-4H
(3)InChIKey: UKTHPAHJCQLABU-UHFFFAOYAQ