8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione / Linagliptin intermediate 666816-98-4

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Product Information

Product name	8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione; Linagliptin intermediate
CAS No.	666816-98-4
Molecular Formula	C10H9BrN4O2
Molecular Weight	297.111
Quality Standard	99% up by HPLC
Appearance	White powder

COA of 8-Bromo-7-but-2-ynyl-3-methyl-purine-2,6-dione

ITEMS	SPECIFICATION	RESULT
Appearance	White powder	Conforms
Water content by KF	≤ 0.50%	0.12%
Identity	IR: Conforms to spectrum of the standard	Conforms
Identity	HPLC Conforms to retention time of the standard	Conforms
Solvent residue by GC	Ethyl acetate ≤ 500ppm	67 ppm
	Heptane ≤ 500ppm	55 ppm
	Methanol ≤ 300ppm	23 ppm
	Toluene ≤ 89ppm	ND
	Acetonitrile ≤ 41ppm	ND
Residue on ignition	≤ 0.10%	0.02%
Assay(By Anhydrous base)	99.0～103.0%	99.89%

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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