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
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BB037586
25 g
$198
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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
Publication Number Title Priority Date
CN-112961155-A Preparation method of linagliptin 20210316
CN-112552299-A Preparation method of linagliptin for treating type II diabetes 20201225
CN-112679500-A Preparation method of intermediate of hypoglycemic drug linagliptin 20201225
CN-112574203-A Method for preparing high-purity linagliptin 20201221
CN-112209929-A Novel preparation process of linagliptin 20201115
Complexity: 735
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 452.0596400000001
Formal Charge: 0
Heavy Atom Count: 29
Hydrogen Bond Acceptor Count: 5
Hydrogen Bond Donor Count: 0
Isotope Atom Count: 0
Monoisotopic Mass: 452.0596400000001
Rotatable Bond Count: 3
Topological Polar Surface Area: 84.2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2.9
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Purines
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