Palbociclib Impurity 45

CAT: 1299-RM-P020345-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-P020345-03Size:50 mg

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CAS Number

412348-27-7

Synonyms

Tert-butyl 4- (6-bromopyridin-3-yl) piperazine-1-carboxylate

Molecular Formula

C14H20BrN3O2

Molecular Weight

342.23

Target Alternative Name

Palbociclib

Product Name Synonym

Tert-butyl 4- (6-bromopyridin-3-yl) piperazine-1-carboxylate

Chemical Information

Tert-butyl 4-(6-bromopyridin-3-yl)piperazine-1-carboxylate

CAS Number	412348-27-7
PubChem CID	11530243
IUPAC Name	tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate
Molecular Formula	C14H20BrN3O2
Molecular Weight	342.23
XLogP	2.7
Topological Polar Surface Area	45.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	338

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)Br

InChI

InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3

InChIKey

KALSTRGHEVNYFJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 412348-27-7

CID: 11530243

Formula: C14H20BrN3O2

MW: 342.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.23
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	341.07389
Monoisotopic Mass	341.07389
Topological Polar Surface Area	45.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	338
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes