Chemical identity

8-(3-Chlorostyryl)caffeine

CAS not listed · C16H15ClN4O2

01Identity

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

Lazychem IDLC-84995
PubChem CID5353365
Name8-(3-Chlorostyryl)caffeine
CAS RNNot listed
Molecular formulaC16H15ClN4O2
Molecular weight330.77 g/mol
IUPAC name8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione
InChIKeyWBWFIUAVMCNYPG-BQYQJAHWSA-N

02Structure identifiers

2D structurePubChem CID 5353365
Two-dimensional chemical structure of 8-(3-Chlorostyryl)caffeine
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 stereocentres0
Ring count3
Secondary amines0
Tertiary amines0
N-methyl amine sites0
SMILESCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl
InChINot listed
Formula from structureC16H15ClN4O2
Molecular weight from structure330.77 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 8-(3-Chlorostyryl)caffeine with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from 8-(3-Chlorostyryl)caffeine, 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 1N-demethylation, then nitrosation
Matched site
N atom 2, methyl carbon 1
Calculated formula
C15H12ClN5O3
Candidate SMILES
Cn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2N=O)n(C)c1=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.

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 FOUNDNo CAS number is available for an exact comparison.
SCOMETNO EXACT REVIEWED CAS MATCHNo CAS number is available for an exact comparison.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

No parent compound is listed.

Other names

No synonyms are listed.

Related records from the same parent family

No related records are linked by parent name.

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