Chemical identity

Montelukast EP Impurity D/ Montelukast Related Compound C/ Montelukast Michael Adduct (R,R)-Isomer/ Montelukast Bis-Sulfide (Mixture of Diastereomers)

CAS 1187586-61-3 · C41H46ClNO5S2

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-20609
PubChem CID44224647
NameMontelukast EP Impurity D/ Montelukast Related Compound C/ Montelukast Michael Adduct (R,R)-Isomer/ Montelukast Bis-Sulfide (Mixture of Diastereomers)
CAS RN1187586-61-3
Molecular formulaC41H46ClNO5S2
Molecular weight732.39 g/mol
IUPAC name1-[[[(1R)-1-[3-[(1R)-1-[[[1-(Carboxymethyl)cyclopropyl]methyl]thio]-2-(7-chloro-2-quinolinyl)ethyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl) phenyl] propyl] thio]methyl]-cyclopropaneacetic acid
InChIKeySJNODSMYYCYZTO-LQFQNGICSA-N

02Structure identifiers

2D structurePubChem CID 44224647
Two-dimensional chemical structure of Montelukast EP Impurity D/ Montelukast Related Compound C/ Montelukast Michael Adduct (R,R)-Isomer/ Montelukast Bis-Sulfide (Mixture of Diastereomers), CAS 1187586-61-3
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aromatic atoms, includes aliphatic carbon, has 2 defined stereocentres, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres2
Unassigned stereocentres0
Ring count6
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCC(C)(C1=CC=CC=C1CC[C@H](C2=CC(=CC=C2)[C@@H](CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)SCC6(CC6)CC(=O)O)O
InChINot listed
Formula from structureC41H46ClNO5S2
Molecular weight from structure732.39 g/mol

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres2Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

5 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 1187586-61-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1187586-61-3 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Montelukast

View API and impurity family

Other names

  • Montelukast EP Impurity D (Mixture of Diastereomers)
  • Montelukast Bis-Sulfide
  • 1-[[[(1R)-1-[3-[(1R)-1-[[[1-(Carboxymethyl)cyclopropyl]methyl]sulfanyl]-2-(7-chloroquinolin-2-yl)ethyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]sulfanyl]methyl]cyclopropyl]acetic acid
  • Montelukast Related Compound C
  • Montelukast Michael Adduct (R,R)-Isomer

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources