Canagliflozin impurity 22

Name: Canagliflozin impurity 22
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CAS No. 13726-21-1
Cat. No. CS-W021406
Molecule weight181.62
Purity≥98%
MDL No.MFCD09907926

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Structure of 13726-21-1

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General Information

CAS No. 13726-21-1
Cat. No. CS-W021406
Purity ≥98%
MDL No. MFCD09907926
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈ClNO
Molecular Weight 181.62
Synonym(s) None
SMILES COC1=C(Cl)C=CC(CC#N)=C1

Description

This acetonitrile derivative features a chloro-methoxy-substituted phenyl group, offering enhanced solubility and stability in polar solvents. The nitrile moiety enables direct functionalization in cross-coupling reactions, while the electron-withdrawing chlorine facilitates downstream derivatization. A bench-stable building block for pharmaceutical intermediates and agrochemical synthesis.

Application

2-(4-Chloro-3-methoxyphenyl)acetonitrile serves as a versatile building block in medicinal chemistry, enabling efficient access to biologically relevant arylacetonitrile scaffolds. Its ortho-substituted phenyl core exhibits enhanced metabolic stability and facilitates downstream functionalization via nitrile transformations. The molecule demonstrates excellent bench stability, compatibility with standard coupling reactions, and ease of purification—making it a practical choice for lead optimization campaigns and API intermediate synthesis.

Safety Information

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GHS Pictogram :	GHS No : GHS06
Signal Word : Danger	UN#: 2811
Class : 6.1	Packing Group : Ⅲ
Hazard Statements : H301+H311+H331-H315-H319-H335
Precautionary Statements : P264-P270-P330-P405-P501

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Computational Chemistry Data

TPSA 33.02
LogP 2.41468
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

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Canagliflozin impurity 22

CAS No. 13726-21-1

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