(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile - CAS 207557-35-5

Name: (S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile
Brand: BOC Sciences
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Catalog:	BB016261
Product Name:	(S)-1-(2-Chloroacetyl)pyrrolidine-2-carbonitrile
CAS:	207557-35-5
Synonyms:	(2S)-1-(2-Chloroacetyl)-2-pyrrolidinecarbonitrile; 2-Pyrrolidinecarbonitrile, 1-(chloroacetyl)-, (2S)-; (2S)-1-(Chloroacetyl)-2-pyrrolidinecarbonitrile; (2S)-1-Chloroacetylpyrrolidine-2-carbonitrile; (2S)-N-Chloroacetyl-2-cyanopyrrolidine; Vildagliptin Chloroacetyl Nitrile; (S)-1-(Chloroacetyl)pyrrolidine-2-carbonitrile; 1-(2-Chloroacetyl)-(2S)-pyrrolidine carbonitrile; 1-Chloroacetyl-2-(S)-cyanopyrrolidine

Technical Data

IUPAC Name:	(2S)-1-(2-chloroacetyl)pyrrolidine-2-carbonitrile
Description:	An impurity of Vildagliptin. Vildagliptin is a new dipeptidyl peptidase-4 (DPP-4) inhibitor used as an anti-hyperglycemic agent. Vildagliptin could reduce hyperglycemia in type 2 diabetes mellitus via the suppressive effect of inactivation of GLP-1 and GIP by DPP-4.
Molecular Weight:	172.61
Molecular Formula:	C7H9ClN2O
Canonical SMILES:	C1C[C@H](N(C1)C(=O)CCl)C#N
InChI:	InChI=1S/C7H9ClN2O/c8-4-7(11)10-3-1-2-6(10)5-9/h6H,1-4H2/t6-/m0/s1
InChI Key:	YCWRPKBYQZOLCD-LURJTMIESA-N
Boiling Point:	363.1±37.0 °C at 760 mmHg
Melting Point:	52-53 °C
Purity:	≥95%
Density:	1.27±0.1 g/cm3
Solubility:	Soluble in Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Light yellow to light brown solid
Storage:	Store at 2-8 °C, under inert gas (nitrogen or Argon)
MDL:	MFCD08689902
LogP:	0.67768

GHS Hazard Statement:	H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113264863-A	Preparation method of (S) -1- (2-chloroacetyl) pyrrolidine-2-carbonitrile with high chiral purity	20210425
CN-112679406-A	Continuous preparation method of vildagliptin	20201214
CN-112028806-A	Synthetic method of vildagliptin intermediate	20200825
CN-111548297-A	Synthetic method of vildagliptin	20200616
CN-111269217-A	Pyrimidinamine compound, preparation method and application thereof	20200407

Complexity:	208
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0403406
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	172.0403406
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7