Montelukast Impurity 23

CAT: 1596-AR-M02269-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M02269-01Size:10 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

866923-64-0

Synonyms

2- (1- (mercaptomethyl) cyclopropyl) acetonitrile;2- (1- (Mercaptomethyl) cyclopropyl) acetonitrile;1- (Mercaptomethyl) cyclopropaneacetonitrile

Molecular Formula

C6H9NS

Molecular Weight

127.21

API Name

Montelukast

Chemical Information

2-[1-(Sulfanylmethyl)cyclopropyl]acetonitrile

CAS Number	866923-64-0
PubChem CID	9964091
IUPAC Name	2-[1-(sulfanylmethyl)cyclopropyl]acetonitrile
Molecular Formula	C6H9NS
Molecular Weight	127.21
XLogP	0.8
Topological Polar Surface Area	24.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	8
Formal Charge	0
Complexity	129

SMILES

C1CC1(CC#N)CS

InChI

InChI=1S/C6H9NS/c7-4-3-6(5-8)1-2-6/h8H,1-3,5H2

InChIKey

OLWNQZQSMXQENR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 866923-64-0

CID: 9964091

Formula: C6H9NS

MW: 127.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	127.21
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	127.04557046
Monoisotopic Mass	127.04557046
Topological Polar Surface Area	24.8 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	129
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-M05078-01	Montelukast Impurity 36 and Montelukast Impurity 37 (Mixture of Diastereomers)
AR-M05065-01	Montelukast Impurity 12
AR-M05067-01	Montelukast Impurity 36
AR-M05070-01	Montelukast Impurity 42
AR-M05072-01	Montelukast Impurity 49
AR-M02256-01	Montelukast Impurity 10
AR-M02276-01	Montelukast Impurity 30
AR-M02277-01	Montelukast Impurity 31
AR-M02248-01	Montelukast Impurity 5
AR-M02238-01	Montelukast Cyclopropacetaneamide Impurity

Catalog	Name
RM-M201233-01	Montelukast EP Impurity A; ent-Montelukast
RM-M142001-01	Montelukast Sodium Impurity A; USP Montelukast Ketone Impurity
IM111856-01	Montelukast impurity I
TRC-M568070-1MG	Montelukast Ketocarbinol Impurity
RM-M201267-01	Montelukast Impurity 41
RM-M201239-01	Montelukast Impurity 13
RM-M201259-01	Montelukast Impurity 33
RM-M201275-01	Montelukast Impurity 49
RM-M201268-01	Montelukast Impurity 42
RM-M201244-01	Montelukast Impurity 18