8-Bromo-7-But-2-Ynyl-3-Methyl-Purine-2,6-Dione / Linagliptin Intermediate 666816-98-4

(1)ACD/LogP: 1.615;

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

(3)ACD/LogD (pH 5.5): 1.62;

(4)ACD/LogD (pH 7.4): 1.60;

(5)ACD/BCF (pH 5.5): 9.94;

(6)ACD/BCF (pH 7.4): 9.65;

(7)ACD/KOC (pH 5.5): 180.10;

(8)ACD/KOC (pH 7.4): 174.78;

(9)#H bond acceptors: 6 ;

(10)#H bond donors: 1;

(11)#Freely Rotating Bonds: 1;

(12)Polar Surface Area: 67.23 Å2;

(13)Index of Refraction: 1.694;

(14)Molar Refractivity: 66.441 cm3;

(15)Molar Volume: 173.014 cm3;

(16)Polarizability: 26.339×10-24 cm3;

(17)Surface Tension: 58.492 dyne/cm;

(18)Density: 1.717 g/cm3

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