Alogliptin Impurity 25

CAT: 1596-AR-A05994-06Size: 250 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-A05994-06Size:250 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

22115-41-9

Synonyms

2- (Bromomethyl) benzonitrile

Molecular Formula

C8H6BrN

Molecular Weight

196.05

API Name

Alogliptin

Chemical Information

2-(Bromomethyl)benzonitrile

CAS Number	22115-41-9
PubChem CID	89599
IUPAC Name	2-(bromomethyl)benzonitrile
Molecular Formula	C8H6BrN
Molecular Weight	196.04
XLogP	2.4
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	147

SMILES

C1=CC=C(C(=C1)CBr)C#N

InChI

InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2

InChIKey

QGXNHCXKWFNKCG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 22115-41-9

CID: 89599

Formula: C8H6BrN

MW: 196.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.04
XLogP3	2.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	194.96836
Monoisotopic Mass	194.96836
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	147
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