Chemical identity

Desmethyl Citalopram /Citalopram EP Impurity D/ Citalopram Related Compound D/ Escitalopram EP Impurity D (free base)

CAS 62498-67-3 · C19H19FN2O

01Identity

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

Lazychem IDLC-12435
PubChem CID162180
NameDesmethyl Citalopram /Citalopram EP Impurity D/ Citalopram Related Compound D/ Escitalopram EP Impurity D (free base)
CAS RN62498-67-3
Molecular formulaC19H19FN2O
Molecular weight310.37 g/mol
IUPAC name1-(4'-Fluorophenyl)-1-(3-(methylamino)propyl)-1,3-dihydro isobenzo furan-5-carbonitrile
InChIKeyPTJADDMMFYXMMG-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 162180
Two-dimensional chemical structure of Desmethyl Citalopram /Citalopram EP Impurity D/ Citalopram Related Compound D/ Escitalopram EP Impurity D (free base), CAS 62498-67-3
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, contains at least one halogen atom. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres1
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESN#CC1=CC2=C(C(CCCNC)(C3=CC=C(F)C=C3)OC2)C=C1
InChINot listed
Formula from structureC19H19FN2O
Molecular weight from structure310.37 g/mol

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before 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 Desmethyl Citalopram /Citalopram EP Impurity D/ Citalopram Related Compound D/ Escitalopram EP Impurity D (free base) 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 Desmethyl Citalopram /Citalopram EP Impurity D/ Citalopram Related Compound D/ Escitalopram EP Impurity D (free base), 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
C19H18FN3O2
Candidate SMILES
CN(CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)N=O

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 62498-67-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 62498-67-3 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.

06Names and relationships

Associated parent compound

Citalopram; Escitalopram

View API and impurity family

Other names

  • Escitalopram EP Impurity D / Citalopram EP Impurity D / Citalopram related compound D
  • Citalopram EP Impurity D
  • Desmethyl Citalopram
  • Escitalopram EP Impurity D
  • Citalopram Related Compound D

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