Montelukast Mercapto Impurity

CAT: 1299-RM-M201225-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M201225-01Size:10 mg

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CAS Number

162515-68-6

Synonyms

2- (1- (mercaptomethyl) cyclopropyl) acetic acid

Molecular Formula

C6H10O2S

Molecular Weight

146.21

Target Alternative Name

Montelukast

Product Name Synonym

2- (1- (mercaptomethyl) cyclopropyl) acetic acid

Chemical Information

1-(Mercaptomethyl)cyclopropaneacetic acid

CAS Number	162515-68-6
PubChem CID	9793825
IUPAC Name	2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
Molecular Formula	C6H10O2S
Molecular Weight	146.21
XLogP	0.6
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	9
Formal Charge	0
Complexity	129

SMILES

C1CC1(CC(=O)O)CS

InChI

InChI=1S/C6H10O2S/c7-5(8)3-6(4-9)1-2-6/h9H,1-4H2,(H,7,8)

InChIKey

VFAXPOVKNPTBTM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 162515-68-6

CID: 9793825

Formula: C6H10O2S

MW: 146.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	146.21
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	146.04015073
Monoisotopic Mass	146.04015073
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	9
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
RM-M201233-01	Montelukast EP Impurity A; ent-Montelukast
RM-M142001-01	Montelukast Sodium Impurity A; USP Montelukast Ketone Impurity
RM-M201244-01	Montelukast Impurity 18
RM-M201269-01	Montelukast Impurity 43
RM-M201230-01	Montelukast Ketocarbinol Impurity
RM-M201237-01	Montelukast Impurity 11
RM-M201241-01	Montelukast Impurity 15
RM-M201243-01	Montelukast Impurity 17
RM-M201249-01	Montelukast Impurity 23
RM-M201254-01	Montelukast Impurity 28

Catalog	Name
AR-M03442-01	Montelukast Mercapto Acid Impurity
AR-M05078-01	Montelukast Impurity 36 and Montelukast Impurity 37 (Mixture of Diastereomers)
IM111856-01	Montelukast impurity I
TRC-M568070-1MG	Montelukast Ketocarbinol Impurity
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