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8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione

8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione - CAS 853029-57-9

Catalog:	BB037586
Product Name:	8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS:	853029-57-9
Synonyms:	1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine; 8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2,6(3H,7H)-dione; Linagliptin Impurity A

8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione

Ordering Information

Catalog	Size	Price	Stock	Quantity
BB037586	25 g	$198	In stock

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Technical Data

Patents

Computed Properties

IUPAC Name:	8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Description:	An impurity of Linagliptin, a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.
Molecular Weight:	453.29
Molecular Formula:	C20H17BrN6O2
Canonical SMILES:	CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
InChI:	InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
InChI Key:	RCZJXCXNYGHNSR-UHFFFAOYSA-N
Boiling Point:	558.8±60.0 °C at 760 mmHg
Melting Point:	>255°C (dec.)
Purity:	98%
Density:	1.6±0.1 g/cm³
Solubility:	Soluble in DMSO (Slightly, Heated, Sonicated), Methanol (Very Slightly, Heated, Sonicated)
Appearance:	White to Pale Yellow Solid
Storage:	Store at -20°C
MDL:	MFCD18642578
LogP:	1.98240

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