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Product Information |
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Product name |
8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione; Linagliptin intermediate |
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CAS No. |
666816-98-4 |
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Molecular Formula |
C10H9BrN4O2 |
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Molecular Weight |
297.111 |
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Quality Standard |
99% up by HPLC |
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Appearance |
White powder |
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COA of 8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione |
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ITEMS |
SPECIFICATION |
RESULT |
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Appearance |
White powder |
Conforms |
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Water content by KF |
≤ 0.50% |
0.12% |
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Identity |
IR: Conforms to spectrum of the standard |
Conforms |
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HPLC Conforms to retention time of the standard |
Conforms |
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Solvent residue by GC |
Ethyl acetate ≤ 500ppm |
67 ppm |
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Heptane ≤ 500ppm |
55 ppm |
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Methanol ≤ 300ppm |
23 ppm |
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Toluene ≤ 89ppm |
ND |
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Acetonitrile ≤ 41ppm |
ND |
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Residue on ignition |
≤ 0.10% |
0.02% |
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Assay(By Anhydrous base) |
99.0～103.0% |
99.89% |
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Usage |
8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione is one of key intermediates of Linagliptin.
Physical properties of 8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione:
(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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