cis-Montelukast

CAT: 0572-TRC-M568005-1MGSize: 1 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-M568005-1MGSize:1 mg

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CAS Number

774538-96-4

Synonyms

1-[[[(1R)-1-[3-[(1Z)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic Acid; Montelukast Impurity G; Montelukast EP Impurity G; Montelukast USP Related Compound G; Montelukast cis Isomer

Hazard Statement

Causes skin irritation

Purity

>95% (HPLC)

Smiles

ClC1=CC=C(C=CC(/C=C\C2=CC=CC([C@H](SCC3(CC(O)=O)CC3)CCC4=C(C(C)(C)O)C=CC=C4)=C2)=N5)C5=C1

Molecular Formula

C35H36ClNO3S

Molecular Weight

586.18

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

Montelukast, cis-

CAS Number	774538-96-4
PubChem CID	57345775
IUPAC Name	2-[1-[[(1R)-1-[3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
Molecular Formula	C35H36ClNO3S
Molecular Weight	586.2
XLogP	7.7
Topological Polar Surface Area	95.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Heavy Atom Count	41
Formal Charge	0
Complexity	891

SMILES

CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C\C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O

InChI

InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10-/t32-/m1/s1

InChIKey

UCHDWCPVSPXUMX-LNMNGANESA-N

Chemical Structure

2D Structure

CAS: 774538-96-4

CID: 57345775

Formula: C35H36ClNO3S

MW: 586.2

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	586.2
XLogP3	7.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	585.2104429
Monoisotopic Mass	585.2104429
Topological Polar Surface Area	95.7 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	891
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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FM26070-01	Cis-Montelukast
CS-O-61336	Cis-Montelukast Sulfoxide
FM137467-01	Montelukast

cis-Montelukast

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