Abemaciclib Impurity 3

CAT: 1596-AR-A08022-05Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A08022-05Size:250 Units

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CAS Number

414881-11-1

Synonyms

1-Ethyl-4- (pyridin-3-ylmethyl) piperazine

Molecular Formula

C12H19N3

Molecular Weight

205.31

API Name

Abemaciclib

Chemical Information

1-Ethyl-4-(pyridin-3-ylmethyl)piperazine

CAS Number	414881-11-1
PubChem CID	763449
IUPAC Name	1-ethyl-4-(pyridin-3-ylmethyl)piperazine
Molecular Formula	C12H19N3
Molecular Weight	205.30
XLogP	0.6
Topological Polar Surface Area	19.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	176

SMILES

CCN1CCN(CC1)CC2=CN=CC=C2

InChI

InChI=1S/C12H19N3/c1-2-14-6-8-15(9-7-14)11-12-4-3-5-13-10-12/h3-5,10H,2,6-9,11H2,1H3

InChIKey

NMOOIAYQMKTIKS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 414881-11-1

CID: 763449

Formula: C12H19N3

MW: 205.30

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	205.30
XLogP3	0.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	205.157897619
Monoisotopic Mass	205.157897619
Topological Polar Surface Area	19.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	176
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