Chemical identity

(E)-but-2-enedioic acid

CAS 61826-30-0 · C25H30ClNO5

01Identity

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

Lazychem IDLC-11028
PubChem CID175674639
Name(E)-but-2-enedioic acid
CAS RN61826-30-0
Molecular formulaC25H30ClNO5
Molecular weight459.97 g/mol
IUPAC name(R)-2-(2-((S)-1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine fumarate
InChIKeyPMGQWSIVQFOFOQ-PNPJNTIOSA-N

02Structure identifiers

2D structurePubChem CID 175674639
Two-dimensional chemical structure of (E)-but-2-enedioic acid, CAS 61826-30-0
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 amines0
Tertiary amines1
N-methyl amine sites1
SMILESC[C@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O
InChINot listed
Formula from structureC25H30ClNO5
Molecular weight from structure459.97 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 (E)-but-2-enedioic acid 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 (E)-but-2-enedioic acid, 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
C24H27ClN2O6
Candidate SMILES
C[C@](OCC[C@H]1CCCN1N=O)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)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 61826-30-0 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 61826-30-0 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

Clemastine

View API and impurity family

Other names

  • Clemastine Impurity 1 (Fumarate Salt)
  • (E)-but-2-enedioic acid
  • (2R)-2-[2-[(1S)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
  • 61826-30-0
  • Clemastine Impurity 7 Fumarate (R,S-isomer)

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