98% up 8-Bromo-7-(2-Butyn-1-Yl)-3,7-Dihydro-3-Methyl-1-[(4-Methyl-2-Quinazolinyl)Methyl]-1H-Purine-2

8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione is one of key intermediates of Linagliptin.

Physical properties of 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione are:

(1)ACD/LogP: 3.96±1.01;

(2)# of Rule of 5 Violations: 0;

(3)ACD/LogD (pH 5.5): 3.96 ;

(4)ACD/LogD (pH 7.4): 3.96;

(5)ACD/BCF (pH 5.5): 598.76;

(6)ACD/BCF (pH 7.4): 599.37;

(7)ACD/KOC (pH 5.5): 3384.03;

(8)ACD/KOC (pH 7.4): 3387.48;

(9)#H bond acceptors: 8;

(10)#H bond donors: 0;

(11)#Freely Rotating Bonds: 3;

(12)Polar Surface Area: 84.22 Å2;

(13)Index of Refraction: 1.713;

(14)Molar Refractivity: 114.3±0.5 cm3;

(15)Molar Volume: 291.3±7.0 cm3;

(16)Polarizability: 45.3±0.5×10-24cm3;

(17)Surface Tension: 57.2±7.0 dyne/cm;

(18)Density: 1.6±0.1 g/cm3;

(19)Flash Point: 291.8±32.9 °C;

(20)Enthalpy of Vaporization: 84.1±3.0 kJ/mol;

(21)Boiling Point: 558.8±60.0 °C at 760 mmHg;

(22)Vapour Pressure: 0.0±1.5 mmHg at 25 °C.

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