Chemical identity

Dabigatran Etexilate Mesylate Impurity B/ Dabigatran Deshexyl Impurity/ Dabigatran Ethyl Ester

CAS 429658-95-7 · C27H29N7O3

01Identity

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

Lazychem IDLC-11772
PubChem CID446804
NameDabigatran Etexilate Mesylate Impurity B/ Dabigatran Deshexyl Impurity/ Dabigatran Ethyl Ester
CAS RN429658-95-7
Molecular formulaC27H29N7O3
Molecular weight499.56 g/mol
IUPAC nameethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
InChIKeyBGLLICFSSKPUMR-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 446804
Two-dimensional chemical structure of Dabigatran Etexilate Mesylate Impurity B/ Dabigatran Deshexyl Impurity/ Dabigatran Ethyl Ester, CAS 429658-95-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 4 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count4
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C
InChINot listed
Formula from structureC27H29N7O3
Molecular weight from structure499.56 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 Dabigatran Etexilate Mesylate Impurity B/ Dabigatran Deshexyl Impurity/ Dabigatran 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 Dabigatran Etexilate Mesylate Impurity B/ Dabigatran Deshexyl Impurity/ Dabigatran 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
C27H28N8O4
Candidate SMILES
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CN(N=O)c1ccc(C(=N)N)cc1)n2C)c1ccccn1
Candidate 2Possible N-nitroso structural candidate
Calculated formula
C26H26N8O4
Candidate SMILES
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2N=O)c1ccccn1

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 429658-95-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 429658-95-7 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

Dabigatran

View API and impurity family

Other names

  • Dabigatran Etexilate Mesylate Impurity B
  • Dabigatran Ethyl Ester
  • Dabigatran Deshexyl Impurity

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