Chemical identity

EH5A8F45W2

CAS 191939-34-1 · C16H20ClN3O2S

01Identity

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

Lazychem IDLC-07818
PubChem CID639416
NameEH5A8F45W2
CAS RN191939-34-1
Molecular formulaC16H20ClN3O2S
Molecular weight353.87 g/mol
IUPAC name4-(6-(2-chloroethyl)-3-methyl-3,6,7,8-tetrahydroimidazo[4',5':5,6]benzo[1,2-b][1,4]thiazin-2-yl)butanoic acid
InChIKeyJOUZJTKKJDXTBE-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 639416
Two-dimensional chemical structure of EH5A8F45W2, CAS 191939-34-1
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 amines1
N-methyl amine sites0
SMILESCN1C2=C(C3=C(C=C2)N(CCS3)CCCl)N=C1CCCC(=O)O
InChINot listed
Formula from structureC16H20ClN3O2S
Molecular weight from structure353.87 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 EH5A8F45W2 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 EH5A8F45W2, 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
C15H17ClN4O3S
Candidate SMILES
O=Nn1c(CCCC(=O)O)nc2c3c(ccc21)N(CCCl)CCS3

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 191939-34-1 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 191939-34-1 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 Impurity 2
  • Imidazo[4,5-h][1,4]benzothiazine-2-butanoicacid,6-(2-chloroethyl)-3,6,7,8-tetrahydro-3-methy
  • 4-(6-(2-Chloroethyl)-3-methyl-3,6,7,8-tetrahydroimidazo(4',5':5,6)benzo(1,2-B)(1,4)thiazin-2-YL)butanoic acid
  • 191939-34-1
  • EH5A8F45W2
  • 6-(2-Chloroethyl)-3,6,7,8-tetrahydro-3-methylimidazo(4,5-H)(1,4)benzothiazine-2-butanoic acid
  • 4-(6-(2-Chloroethyl)-3,6,7,8-tetrahydro-3-methylimidazo(4,5-H)(1,4)benzothiazin-2-yl)butanoic acid
  • Imidazo(4,5-H)(1,4)benzothiazine-2-butanoic acid, 6-(2-chloroethyl)-3,6,7,8-tetrahydro-3-methyl-
  • 4-[6-(2-chloroethyl)-3-methyl-3,6,7,8-tetrahydroimidazo[4,5-h][1,4]benzothiazin-2-yl]butanoic acid
  • RefChem:198584
  • InChI=1/C16H20ClN3O2S/c1-19-11-5-6-12-16(23-10-9-20(12)8-7-17)15(11)18-13(19)3-2-4-14(21)22/h5-6H,2-4,7-10H2,1H3,(H,21,22
  • Bendamustine Impurity D

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