Chemical identity

Bendamustine Impurity BEN2A / Bendamustine Isopropyl Ester

CAS 1313020-25-5 · C19H27Cl2N3O2

01Identity

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

Lazychem IDLC-07828
PubChem CID53258886
NameBendamustine Impurity BEN2A / Bendamustine Isopropyl Ester
CAS RN1313020-25-5
Molecular formulaC19H27Cl2N3O2
Molecular weight400.34 g/mol
IUPAC name4-[5-[Bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoic acid isopropyl ester
InChIKeyTZFYAAMUDJPIML-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 53258886
Two-dimensional chemical structure of Bendamustine Impurity BEN2A / Bendamustine Isopropyl Ester, CAS 1313020-25-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 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 count2
Secondary amines0
Tertiary amines1
N-methyl amine sites0
SMILESCC(C)OC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCCl)CCCl
InChINot listed
Formula from structureC19H27Cl2N3O2
Molecular weight from structure400.34 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 Bendamustine Impurity BEN2A / Bendamustine Isopropyl Ester 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 Bendamustine Impurity BEN2A / Bendamustine Isopropyl Ester, 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
C18H24Cl2N4O3
Candidate SMILES
CC(C)OC(=O)CCCc1nc2cc(N(CCCl)CCCl)ccc2n1N=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 FOUNDCAS 1313020-25-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1313020-25-5 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.

05Names and relationships

Associated parent compound

Bendamustine

View API and impurity family

Other names

  • Bendamustine Isopropyl Ester
  • 1313020-25-5
  • Bendamustine Impurity C
  • Bendamustine 1-Methylethyl Ester
  • propan-2-yl 4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
  • 4-{5-[bis-(2-chloroethyl)amino]-1-methyl 1H-benzoimidazol-2-yl}-butyric acid isopropyl ester
  • Isopropyl 4-(5-(bis(2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoate
  • TZFYAAMUDJPIML-UHFFFAOYSA-N
  • 1H-Benzimidazole-2-butanoic acid, 5-[bis(2-chloroethyl)amino]-1-methyl-, 1-methylethyl ester
  • 1-Methylethyl 5-[bis(2-chloroethyl)amino]-1-methyl-1H-Benzimidazole-2-butanoate
  • Bendamustine Impurity 84
  • YQJ22VX3NT

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