Chemical identity

Desloratadine Related Compound A / 8-Deschloro-8-bromo Desloratadine

CAS 117796-50-6 · C19H19BrN2

01Identity

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

Lazychem IDLC-12417
PubChem CID14885609
NameDesloratadine Related Compound A / 8-Deschloro-8-bromo Desloratadine
CAS RN117796-50-6
Molecular formulaC19H19BrN2
Molecular weight355.27 g/mol
IUPAC name8-Bromo-6,11-dihydro-11-(piperidin-4-ylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
InChIKeyVUXYWIBSPSRHON-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 14885609
Two-dimensional chemical structure of Desloratadine Related Compound A / 8-Deschloro-8-bromo Desloratadine, CAS 117796-50-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 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 stereocentres0
Ring count4
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESC1CC2=C(C=CC(=C2)Br)C(=C3CCNCC3)C4=C1C=CC=N4
InChINot listed
Formula from structureC19H19BrN2
Molecular weight from structure355.27 g/mol

03Possible 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 Desloratadine Related Compound A / 8-Deschloro-8-bromo Desloratadine 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 Desloratadine Related Compound A / 8-Deschloro-8-bromo Desloratadine, 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
C19H18BrN3O
Candidate SMILES
O=NN1CCC(=C2c3ccc(Br)cc3CCc3cccnc32)CC1

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.

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 117796-50-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 117796-50-6 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

Desloratadine

View API and impurity family

Other names

  • Desloratadine Related Compound A
  • 8-Deschloro-8-bromo Desloratadine
  • 13-Bromo-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
  • 117796-50-6
  • 8-Bromo-desloratadine
  • Desloratadine Impurity B
  • 8-BRomo-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
  • 5UI3SF4P3N
  • 5H-Benzo(5,6)cyclohepta(1,2-b)pyridine, 8-bromo-6,11-dihydro-11-(4-piperidinylidene)-
  • 8-bromo-11-(piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
  • 8-Bromo-6,11-dihydro-11-(piperidin-4-ylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine
  • Desloratidine Bromo

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