Montelukast

Description

Montelukast · CAS 1124196-02-6 · C35H36ClNO3S. UNII MHM278SD3E. Melting Point: 275.9; Solubility: 8.20e-06 g/L; LogP: 7.9.

Identification

CAS Registry Number	1124196-02-6
PubChem CID	5281040
Molecular formula	C35H36ClNO3S
IUPAC name	2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
UNII (FDA)	MHM278SD3E

Computed Descriptors

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
Heavy Atom Count	41
Formal Charge	0

Physical & Chemical Properties

Melting Point	275.9
Solubility	8.20e-06 g/L
LogP	7.9

Physical description & handling notes

• Solid
• mixes with water (>100 mg/ml, 25 C)
• MW 608.17, Hygroscopic, white to off-white powder. Freely sol in ethanol, methanol, water. Practically insol in acetonitrile /Monosodium salt/
• 243 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
• Montelukast oral formulations: Granules 4 mg (of Montelukast) Singulair, Merck; Tablets, chewable 4 and 5 mg (of Montelukast) Singulair, Merck; Tablets, film-coated 10 mg (of Montelukast) Singulair, Merck

Regulatory Status

GHS notification summary	50% (1 / 2)

GHS Hazard Classification

GHS notification summary	50% (1 / 2)
Reported hazard statements	H302 (50%), H312 (50%), H332 (50%)

Documented Uses

• Therapeutic Category: Antiasthmatic
• Use (kg; approx.) in Germany (2009): >250
• Consumption (g per capita; approx.) in Germany (2009): 0.00305
• Consumption (g per capita) in the USA (2002): 0.00964
• Preparation: ML Belley et al, EP 480717; eidem, US 5565473 (1992, 1996 both to Merck Frosst)
• Montelukast sodium, the active ingredient in Singulair, is a selective and orally active leukotriene receptor antagonist that inhibits the cysteinyl leukotrience CysLT, receptor. /Montelukast sodium/

Synonyms

montelukast; 158966-92-8; Brondilat; MHM278SD3E; DTXSID9023334; CHEBI:50730; Montelukastum; RefChem:6040; DTXCID403334; R03DC03; MK-0476; Singulair; 142522-28-9; MFCD05662278; cis-Montelukast; Montelukast (INN)

Frequently Asked Questions

What are the CAS number and molecular formula of Montelukast?

CAS 1124196-02-6; molecular formula C35H36ClNO3S; molecular weight — g/mol.

What other names is Montelukast known by?

montelukast, 158966-92-8, Brondilat, MHM278SD3E, DTXSID9023334, CHEBI:50730.

Is Montelukast classified as hazardous?

50% of GHS notifications report no hazard classification (1 of 2).

What are the key physical properties of Montelukast?

Melting Point: 275.9; Solubility: 8.20e-06 g/L; LogP: 7.9.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.