Chemical identity

Sertraline 2,3-Dichloro Isomer/ Sertraline 2,3-Dichloro Analog (HCl Salt) / 2,3-Isosertraline HCl

CAS 1198084-29-5 · C17H18Cl3N

01Identity

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

Lazychem IDLC-27993
PubChem CID67942301
NameSertraline 2,3-Dichloro Isomer/ Sertraline 2,3-Dichloro Analog (HCl Salt) / 2,3-Isosertraline HCl
CAS RN1198084-29-5
Molecular formulaC17H18Cl3N
Molecular weight342.69 g/mol(Salt) ; 306.23 g/mol(Free base)
IUPAC name(1S,4R)-4-(2,3-Dichlorophenyl)-1,2,3,4-tetrahydro-N-methyl naphthalen amine hydrochloride
InChIKeyLDIZHWJFDILCKL-KKJWGQAZSA-N

02Structure identifiers

2D structurePubChem CID 67942301
Two-dimensional chemical structure of Sertraline 2,3-Dichloro Isomer/ Sertraline 2,3-Dichloro Analog (HCl Salt) / 2,3-Isosertraline HCl, CAS 1198084-29-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 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 count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCN[C@H]1CC[C@H](C2=CC=CC=C12)C3=C(C(=CC=C3)Cl)Cl.Cl
InChINot listed
Formula from structureC17H18Cl3N
Molecular weight from structure342.70 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

2 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.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Sertraline 2,3-Dichloro Isomer/ Sertraline 2,3-Dichloro Analog (HCl Salt) / 2,3-Isosertraline HCl with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Sertraline 2,3-Dichloro Isomer/ Sertraline 2,3-Dichloro Analog (HCl Salt) / 2,3-Isosertraline HCl, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C17H17Cl3N2O
Candidate SMILES
CN(N=O)[C@H]1CC[C@@H](c2cccc(Cl)c2Cl)c2ccccc21.Cl

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India 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 1198084-29-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1198084-29-5 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.

06Names and relationships

Associated parent compound

Sertraline

View API and impurity family

Other names

  • Sertraline 2,3 Dichloro Isomer
  • (1S, 4R)-4-(2, 3-Dichlorophenyl)-1, 2, 3, 4-tetrahydro-N-methylnaphthalenamine Hydrochloride
  • rac-cis-2,3-Dichloro Sertraline Hydrochloride
  • 1198084-29-5
  • (1S,4R)-4-(2,3-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
  • hydrochloride
  • Sertraline-2,3-Dichloro Impurity
  • SCHEMBL9849711
  • 1198115-10-4free base
  • FR27633

Related records from the same parent family

07Documented 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.

08Sources