Chemical identity

Bendamustine Deschloroethyl Acid Ethyl Ester

CAS 2517968-40-8 · C16H22ClN3O2

01Identity

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

Lazychem IDLC-07809
PubChem CID169436580
NameBendamustine Deschloroethyl Acid Ethyl Ester
CAS RN2517968-40-8
Molecular formulaC16H22ClN3O2
Molecular weight323.82 g/mol
IUPAC nameethyl 4-(5-((2-chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoate
InChIKeyDSWOQNHROCJXHX-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 169436580
Two-dimensional chemical structure of Bendamustine Deschloroethyl Acid Ethyl Ester, CAS 2517968-40-8
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 amines1
Tertiary amines0
N-methyl amine sites0
SMILESCCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)NCCCl
InChINot listed
Formula from structureC16H22ClN3O2
Molecular weight from structure323.82 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site2 candidates
Chemical structure of Bendamustine Deschloroethyl Acid Ethyl 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 Deschloroethyl Acid Ethyl 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
C16H21ClN4O3
Candidate SMILES
CCOC(=O)CCCc1nc2cc(N(CCCl)N=O)ccc2n1C
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C15H19ClN4O3
Candidate SMILES
CCOC(=O)CCCc1nc2cc(NCCCl)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 2517968-40-8 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 2517968-40-8 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

  • Ethyl 4-(5-((2-Chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoate
  • 4-(5-((2-Chloroethyl)amino)-1-methyl-1H-benzo[d]imidazol-2-yl)butanoic Acid Ethyl Ester
  • Bendamustine Impurity 35
  • Bendamustine Impurity Scr5325
  • 2517968-40-8

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