(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

CAS Number: 207557-35-5

Molecular Formula: C7H9ClN2O

Purity: 99% (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

About (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile (CAS No: 207557-35-5) serves as a critical chiral building block in the global speciality chemicals market, primarily valued for its pivotal role as a key intermediate in the convergent synthesis of dipeptidyl peptidase IV (DPP-IV) inhibitors such as Vildagliptin. The mo...

(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile Specifications

CAS Number

207557-35-5

Molecular Formula

C7H9ClN2O

Molecular Weight

172.61 g/mol

IUPAC Name

(S)-1-(2-chloroacetyl) -2- pyrrolidine carbonitrile

Canonical SMILES

C1C[C@H](N\(C1\)C\(=O\)CCl)C#N

InChI Key

YCWRPKBYQZOLCD-LURJTMIESA-N

InChI

InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1

EINECS Number

807-388-8

MDL Number

MFCD08689902

HSN No

29339980

CAS Number

207557-35-5

Molecular Formula

C7H9ClN2O

Molecular Weight

172.61 g/mol

IUPAC Name

(S)-1-(2-chloroacetyl) -2- pyrrolidine carbonitrile

Canonical SMILES

C1C[C@H](N\(C1\)C\(=O\)CCl)C#N

InChI Key

YCWRPKBYQZOLCD-LURJTMIESA-N

InChI

InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1

EINECS Number

807-388-8

MDL Number

MFCD08689902

HSN No

29339980

Molecular Weight

172.61 g/mol

Purity

99% (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile

Physical appearance

White to light yellow powder to crystal

odor

White to Yellow Solid

Melting Point

62.0 to 66.0 °C

Boiling Point

363.1ºC at 760mmHg

Flash Point

173.4 °C

Density

1.30 g/mL

pKa

-4.65±0.40

Precise Quality

99%

PSA

40.6 Å²

logP

-0.8

Hazard Classes and Categories

Acute Tox. 4 (100%) Skin Irrit. 2 (100%)

Pharmaceutical Intermediate

A key intermediate used for the synthesis of dipeptidyl peptidase IV (DPP-IV) inhibitors such as Vildagliptin and Alalogliptin for the treatment of type-II diabetes

Biochemical Research Reagent

A building block used to study enzyme interactions and metabolic pathways in medicinal chemistry and drug discovery

Chiral Building Block

An enantiomerically pure pyrrolidine derivative employed in asymmetric synthesis and the development of novel therapeutic agents targeting neurological disorders