8-Bromo-3-Methyl-Xanthine / Linagliptin Intermediate 93703-24-3

8-Bromo-3-methyl-xanthine is one of key Intermediate of Linagliptin.

Physical properties about 1H-Purine-2,6-dione,8-bromo-3,9-dihydro-3-methyl- are:

(1)ACD/LogP: -0.632;

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

(3)ACD/LogD (pH 5.5): -0.63;

(4)ACD/LogD (pH 7.4): -0.68;

(5)ACD/BCF (pH 5.5): 1.00;

(6)ACD/BCF (pH 7.4): 1.00;

(7)ACD/KOC (pH 5.5): 10.78;

(8) ACD/KOC (pH 7.4): 9.62;

(9)#H bond acceptors: 6;

(10)#H bond donors: 2;

(11)#Freely Rotating Bonds: 0;

(12)Polar Surface Area: 78.09 Å2;

(13)Index of Refraction: 1.662;

(14)Molar Refractivity: 45.914 cm3;

(15)Molar Volume: 124.076 cm3;

(16)Polarizability: 18.202×10-24cm3;

(17)Surface Tension: 75.226 dyne/cm;

(18)Density: 1.975 g/cm3.

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