Alogliptin Impurity A

CAT: 1596-AR-A04785-02Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A04785-02Size:250 Units

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CAS Number

1638544-62-3

Synonyms

Benzonitrile, 4-[[6-[ (3R) -3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1 (2H) -pyrimidinyl]methyl]

Molecular Formula

C18H21N5O2

Molecular Weight

339.39

API Name

Alogliptin

Chemical Information

L692YU78JS

CAS Number	1638544-62-3
PubChem CID	122699314
IUPAC Name	4-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Molecular Formula	C18H21N5O2
Molecular Weight	339.4
XLogP	0.6
Topological Polar Surface Area	93.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	25
Formal Charge	0
Complexity	614

SMILES

CN1C(=O)C=C(N(C1=O)CC2=CC=C(C=C2)C#N)N3CCC[C@H](C3)N

InChI

InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-2-3-15(20)12-22)23(18(21)25)11-14-6-4-13(10-19)5-7-14/h4-7,9,15H,2-3,8,11-12,20H2,1H3/t15-/m1/s1

InChIKey

GVRDHTGKRUCASK-OAHLLOKOSA-N

Chemical Structure

2D Structure

CAS: 1638544-62-3

CID: 122699314

Formula: C18H21N5O2

MW: 339.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	339.4
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	339.16952493
Monoisotopic Mass	339.16952493
Topological Polar Surface Area	93.7 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	614
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-A01719-01	Alogliptin Carbamoyl Impurity
AR-A04917-01	Alogliptin Hydroxy Impurity
AR-F01206-01	Alogliptin carboxylic Acid Impurity
AR-A01734-01	Alogliptin 6-Chloro Impurity
AR-A08018-01	Alogliptin Dimer Impurity 1
AR-A04919-01	Alogliptin 5-Hydroxy Impurity (racemic)
AR-A04801-01	Alogliptin Carbamoyl Impurity Benzoate Salt
AR-A04784-01	Alogliptin Carbamoyl Impurity HCl Salt
AR-A01736-01	Alogliptin N-Des (cyanobenzyl) Impurity
AR-A04799-01	Alogliptin bis (methylene) ) dibenzonitrile Impurity