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molecular formula C15H17ClN2 B193210 Anastrozole EP Impurity I CAS No. 120511-91-3

Anastrozole EP Impurity I

Cat. No. B193210
M. Wt: 260.76 g/mol
InChI Key: HSNGPKBBTHINTG-UHFFFAOYSA-N
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Patent
USRE036617

Procedure details

A solution of 2,2'-(5-hydroxymethyl-1,3-phenylene)di-(2-methylpropiononitrile), (3.8 g) and pyridine (1.58 g) in dichloromethane (10 ml) was stirred, and cooled in an ice bath, while thionyl chloride (3 g) was added over 10 minutes. The solution was kept at room temperature for 2 h and then heated under reflux for 1 h and evaporated to dryness under reduced pressure The residue was partitioned between water and ethyl acetate and the organic phase was separated, dried and evaporated to dryness under reduced pressure to give 2,2'-(5-chloromethyl-1,3-phenylene)di(2-methylpropiononitrile), which was used without further purification.
Quantity
3.8 g
Type
reactant
Reaction Step One
Quantity
1.58 g
Type
reactant
Reaction Step One
Quantity
10 mL
Type
solvent
Reaction Step One

Identifiers

REACTION_CXSMILES
O[CH2:2][C:3]1[CH:4]=[C:5]([C:14]([CH3:18])([CH3:17])[C:15]#[N:16])[CH:6]=[C:7]([C:9]([CH3:13])([CH3:12])[C:10]#[N:11])[CH:8]=1.N1C=CC=CC=1.S(Cl)([Cl:27])=O>ClCCl>[Cl:27][CH2:2][C:3]1[CH:4]=[C:5]([C:14]([CH3:18])([CH3:17])[C:15]#[N:16])[CH:6]=[C:7]([C:9]([CH3:13])([CH3:12])[C:10]#[N:11])[CH:8]=1

Inputs

Step One
Name
Quantity
3.8 g
Type
reactant
Smiles
OCC=1C=C(C=C(C1)C(C#N)(C)C)C(C#N)(C)C
Name
Quantity
1.58 g
Type
reactant
Smiles
N1=CC=CC=C1
Name
Quantity
10 mL
Type
solvent
Smiles
ClCCl
Step Two
Name
Quantity
3 g
Type
reactant
Smiles
S(=O)(Cl)Cl

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

ADDITION
Type
ADDITION
Details
was added over 10 minutes
Duration
10 min
TEMPERATURE
Type
TEMPERATURE
Details
heated
TEMPERATURE
Type
TEMPERATURE
Details
under reflux for 1 h
Duration
1 h
CUSTOM
Type
CUSTOM
Details
evaporated to dryness under reduced pressure The residue
CUSTOM
Type
CUSTOM
Details
was partitioned between water and ethyl acetate
CUSTOM
Type
CUSTOM
Details
the organic phase was separated
CUSTOM
Type
CUSTOM
Details
dried
CUSTOM
Type
CUSTOM
Details
evaporated to dryness under reduced pressure

Outcomes

Product
Details
Reaction Time
2 h
Name
Type
product
Smiles
ClCC=1C=C(C=C(C1)C(C#N)(C)C)C(C#N)(C)C

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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