sodium 2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate hydrate

• ChemBase ID: 153288
• Molecular Formular: C35H37ClNNaO4S
• Molecular Mass: 626.18035
• Monoisotopic Mass: 625.20295163
• SMILES: CC(C)(c1ccccc1CC[C@H](c1cccc(c1)/C=C/c1ccc2ccc(cc2n1)Cl)SCC1(CC1)CC(=O)[O-])O.O.[Na+]
• Canonical SMILES: [O-]C(=O)CC1(CS[C@@H](c2cccc(c2)/C=C/c2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1.O.[Na+]
• InChI: InChI=1S/C35H36ClNO3S.Na.H2O/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);;1H2/q;+1;/p-1/t32-;;/m1../s1
• InChIKey: QAXHQHBRRJHZHL-FRNKJVBZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate hydrate
• IUPAC Traditional name: sodium 2-[1-({[(1R)-1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate hydrate
• Synonyms: 1-[[[(1R)-1-[3-[(1E)-2-(7-Chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]cyclopropaneacetic acid sodium salt hydrate; Montelukast sodium hydrate

Database IDs

• MDL Number: MFCD20527317
• PubChem SID: 162247427
• PubChem CID: 71311637

CALCULATED PROPERTIES

• Acid pKa: 4.400609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.5461497
• LogD (pH = 7.4): 5.7954516
• Log P: 8.493533
• Molar Refractivity: 180.341 cm^3
• Polarizability: 66.98581 Å^3
• Polar Surface Area: 73.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥8 mg/mL at 60 °C
• Apperance: white to tan powder
• Optical Rotation: [α]/D +90 to +106° in methanol (c=1)

Safety Information

• Storage Condition: desiccated
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C35H35ClNO3S·Na · xH2O

DETAILS

Sigma Aldrich - SML0101

Biochem/physiol Actions
Montelukast sodium hydrate is a leukotriene receptor antagonist (LTRA) used for the maintenance treatment of asthma and to relieve symptoms of seasonal allergies. It is a subtype specific CysLT1 receptor antagonist.