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185175

Sigma-Aldrich

1-Benzyl-3-pyrrolidinone

98%

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Empirical Formula (Hill Notation):
C11H13NO
CAS Number:
775-16-6
Molecular Weight:
175.23
Beilstein:
1526217
EC Number:
212-274-0
MDL number:
MFCD00005342
UNSPSC Code:
12352100
PubChem Substance ID:
24850673
NACRES:
NA.22

Assay

98%

refractive index

n20/D 1.539 (lit.)

bp

77 °C/0.01 mmHg (lit.)

density

1.091 g/mL at 25 °C (lit.)

storage temp.

2-8°C

SMILES string

O=C1CCN(C1)Cc2ccccc2

InChI

1S/C11H13NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2

InChI key

DHGMDHQNUNRMIN-UHFFFAOYSA-N

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General description

The equilibrium constant for the ketoreductase-catalyzed reduction reaction of 1-benzyl-3-pyrrolidinone has been measured in n-hexane. 1-Benzyl-3-pyrrolidinone on enzymatic asymmetric reduction yields enantiopure 1-benzyl-3-hydroxypyrrolidine, well known intermediate for various drugs.

Application

1-Benzyl-3-pyrrolidinone was used as starting reagent in the synthesis of vinyl triflate. It was used to prepare chiral, alkenyl sulfoximines leading to highly functionalized diazabicycles.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

closed cup

Flash Point(C)

closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Facile synthesis of 3-arylpyrroles by tandem Suzuki-dehydrogenation reaction.
Lee C-W and Chung YJ.
Tetrahedron Letters, 41(18), 3423-3425 (2000)
A thermodynamic study of ketoreductase-catalyzed reactions 5. Reduction of substituted ketones in n-hexane.
Tewari YB, et al.
The Journal of Chemical Thermodynamics, 40(4), 661-670 (2008)
Synthesis, 2224-2224 (2006)
Practical synthetic process for enantiopure 1-benzyl-3-hydroxypyrrolidine.
Morimoto M and Sakai K.
Tetrahedron Asymmetry, 19(12), 1465-1469 (2008)

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