Montelukast Impurity 47

CAT: 1299-RM-M201273-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M201273-01Size:10 mg

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CAS Number

120578-04-3

Synonyms

1,3-bis ((E) -2- (7-chloroquinolin-2-yl) vinyl) benzene

Molecular Formula

C28H18Cl2N2

Molecular Weight

453.37

Target Alternative Name

Montelukast

Product Name Synonym

1,3-bis ((E) -2- (7-chloroquinolin-2-yl) vinyl) benzene

Chemical Information

1,3-Bis[2-(7-chloro-2-quinolyl)vinyl]benzene

CAS Number	120578-04-3
PubChem CID	14393912
IUPAC Name	7-chloro-2-[(E)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethenyl]quinoline
Molecular Formula	C28H18Cl2N2
Molecular Weight	453.4
XLogP	8.3
Topological Polar Surface Area	25.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	610

SMILES

C1=CC(=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

InChI

InChI=1S/C28H18Cl2N2/c29-23-10-6-21-8-14-25(31-27(21)17-23)12-4-19-2-1-3-20(16-19)5-13-26-15-9-22-7-11-24(30)18-28(22)32-26/h1-18H/b12-4+,13-5+

InChIKey

VNTBNTXKOIZFHA-QGVJZHQLSA-N

Chemical Structure

2D Structure

CAS: 120578-04-3

CID: 14393912

Formula: C28H18Cl2N2

MW: 453.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	453.4
XLogP3	8.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	452.0847040
Monoisotopic Mass	452.0847040
Topological Polar Surface Area	25.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	610
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
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-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
RM-M201269-01	Montelukast Impurity 43
RM-M201230-01	Montelukast Ketocarbinol Impurity

Catalog	Name
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
AR-M02277-01	Montelukast Impurity 31