Montelukast Impurity 29

CAT: 1299-RM-M201255-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M201255-01Size:10 mg

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CAS Number

149968-10-5

Synonyms

(E) -1- (3- (2- (7-chloroquinolin-2-yl) vinyl) phenyl) prop-2-en-1-ol

Molecular Formula

C20H16ClNO

Molecular Weight

321.8

Target Alternative Name

Montelukast

Product Name Synonym

(E) -1- (3- (2- (7-chloroquinolin-2-yl) vinyl) phenyl) prop-2-en-1-ol

Chemical Information

(E)-1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)prop-2-en-1-ol

CAS Number	149968-10-5
PubChem CID	11782229
IUPAC Name	1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]prop-2-en-1-ol
Molecular Formula	C20H16ClNO
Molecular Weight	321.8
XLogP	5.1
Topological Polar Surface Area	33.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	23
Formal Charge	0
Complexity	424

SMILES

C=CC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)O

InChI

InChI=1S/C20H16ClNO/c1-2-20(23)16-5-3-4-14(12-16)6-10-18-11-8-15-7-9-17(21)13-19(15)22-18/h2-13,20,23H,1H2/b10-6+

InChIKey

PITUINHIXKJYJX-UXBLZVDNSA-N

Chemical Structure

2D Structure

CAS: 149968-10-5

CID: 11782229

Formula: C20H16ClNO

MW: 321.8

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	321.8
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	321.0920418
Monoisotopic Mass	321.0920418
Topological Polar Surface Area	33.1 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	424
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
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-M201275-01	Montelukast Impurity 49
RM-M201268-01	Montelukast Impurity 42
RM-M201239-01	Montelukast Impurity 13
RM-M201259-01	Montelukast Impurity 33
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