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Tert-Butyl((3s)-1-(7-(But-2-Yn-1-Yl)-3-Methyl-1-((4-Methylquinazolin-2-Yl)Methyl)-2,6-Dioxo-2,3,4,5,6,7-Hexahydro-1h-Purin-8-Yl)Piperidin-3-Yl)Carbamate

Tert-Butyl((3s)-1-(7-(but-2-yn-1-yl)-3-Methyl-1-((4-Methylquinazolin-2-yl)Methyl)-2,6-Dioxo-2,3,4,5,6,7-Hexahydro-1h-Purin-8-yl)Piperidin-3-yl)Carbamate / CAS : 668273-75-4

Appearance Off-White to Pale Yellow Solid UN -
HS 29335990 DG Class -
Synonyms Linagliptin Impurity 35; Linagliptin Impurity B; Carbamic acid, [(3R)-1-[7-(2-Butynyl)-2,3,6,7-Tetrahydro-3-Methyl-1-[(4-Methyl-2-Quinazolinyl)Methyl]-2,6-Dioxo-1H-Purin-8-yl]-3-Piperidinyl]-, 1,1-Dimethylethyl Ester (9CI); Carbamic acid, N-[(3R)-1-[7-(2-Butyn-1-yl)-2,3,6,7-Tetrahydro-3-Methyl-1-[(4-Methyl-2-Quinazolinyl)Methyl]-2,6-Dioxo-1H-Purin-8-yl]-3-Piperidinyl]-, 1,1-Dimethylethyl Ester; Linagliptin N-Boc Impurity
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Properties

Summary

Formula
C30H36N8O4
Molecular Mass
572.65800
Exact Mass
572.28600
PSA
129.17000
Logp
3.16930
IUPAC
tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Pharmaceutical Intermediates

Chemical and Physical Properties

Density
1.32±0.1 g/cm3(Predicted)
Appearance
Off-White to Pale Yellow Solid
Acidity and Basicity
neutral

Export information

HS Code
29335990
Export Rebate
13%

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