Montelukast sodium (CHEM019001)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:45:06 UTC
Update Date2016-11-09 01:15:54 UTC
Accession NumberCHEM019001
Identification
Common NameMontelukast sodium
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetic acid monosodium saltChEBI
MontairChEBI
Montelukast sodium saltChEBI
SingulairChEBI
SingularChEBI
Sodium 1-((((R)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(O-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetateChEBI
1-((((1R)-1-(3-((1E)-2-(7-Chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropaneacetate monosodium saltGenerator
Sodium 1-((((R)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-a-(O-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetateGenerator
Sodium 1-((((R)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-a-(O-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetic acidGenerator
Sodium 1-((((R)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-alpha-(O-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetic acidGenerator
Sodium 1-((((R)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-α-(O-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetateGenerator
Sodium 1-((((R)-m -((e)-2-(7-chloro-2-quinolyl)vinyl)-α-(O-(1-hydroxy-1-methylethyl)phenethyl)benzyl)thio)methyl)cyclopropaneacetic acidGenerator
MontelukastMeSH
Cahill may roberts brand OF montelukast sodiumMeSH
Merck sharp and dohme brand OF montelukast sodiumMeSH
Sodium 1-(((1-(3-(2-(7-chloro-2-quinolinyl)ethenyl)phenyl)-3-(2-(1-hydroxy-1-methylethyl)phenyl)propyl)thio)methyl)cyclopropylacetateMeSH
Merck brand OF montelukast sodiumMeSH
Merck frosst brand OF montelukast sodiumMeSH
Chemical FormulaC35H35ClNNaO3S
Average Molecular Mass608.170 g/mol
Monoisotopic Mass607.192 g/mol
CAS Registry Number151767-02-1
IUPAC Namesodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate
Traditional Namesodium montelukast(1-)
SMILES[Na+].[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)[C@@]([H])(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC([O-])=O)CC1
InChI IdentifierInChI=1S/C35H36ClNO3S.Na/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);/q;+1/p-1/b15-10+;/t32-;/m1./s1
InChI KeyLBFBRXGCXUHRJY-HKHDRNBDSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassNot Available
Direct ParentLinear 1,3-diarylpropanoids
Alternative Parents
Substituents
  • Linear 1,3-diarylpropanoid
  • Chloroquinoline
  • Haloquinoline
  • Quinoline
  • Phenylpropane
  • Styrene
  • Thia fatty acid
  • Hydroxy fatty acid
  • Benzenoid
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • Monocyclic benzene moiety
  • Fatty acyl
  • Heteroaromatic compound
  • Tertiary alcohol
  • Carboxylic acid salt
  • Carboxylic acid derivative
  • Organic metal halide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organic sodium salt
  • Alcohol
  • Organic salt
  • Aromatic alcohol
  • Organic nitrogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.9e-06 g/LALOGPS
logP8ALOGPS
logP8.49ChemAxon
logS-8.3ALOGPS
pKa (Strongest Acidic)4.4ChemAxon
pKa (Strongest Basic)3.12ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area73.25 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity180.34 m³·mol⁻¹ChemAxon
Polarizability65.72 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0lkc-0000290000-e10b562c1c281cdd92eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00rt-1621490000-d97effdd2ef27d8c75e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ofs-7619720000-4f5937290c91aa58f47dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000591000-5ade5667d3c07e6e80c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0001950000-3928e4e1385b540c15cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-9721200000-5e3f1c25aff361548711Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT001043
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMontelukast
Chemspider IDNot Available
ChEBI ID6993
PubChem Compound ID5281041
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available