Chemical identity

Desmethyl Erlotinib Carboxylate Acid

CAS 1170354-84-3 · C21H19N3O5

01Identity

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

Lazychem IDLC-12437
PubChem CID71315775
NameDesmethyl Erlotinib Carboxylate Acid
CAS RN1170354-84-3
Molecular formulaC21H19N3O5
Molecular weight393.40 g/mol
IUPAC name2-((4-((3-ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)acetic acid
InChIKeyKNCLPBMNMFPIIO-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 71315775
Two-dimensional chemical structure of Desmethyl Erlotinib Carboxylate Acid, CAS 1170354-84-3
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. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCOCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCC(=O)O
InChINot listed
Formula from structureC21H19N3O5
Molecular weight from structure393.40 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 Desmethyl Erlotinib Carboxylate 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 Desmethyl Erlotinib Carboxylate 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
C21H18N4O6
Candidate SMILES
C#Cc1cccc(N(N=O)c2ncnc3cc(OCCOC)c(OCC(=O)O)cc23)c1

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 1170354-84-3 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 1170354-84-3 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

Erlotinib

View API and impurity family

Other names

  • Desmethyl Erlotinib Carboxylate Acid
  • 882172-60-3
  • 1170354-84-3
  • {[4-(3-Ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy}acetic acid
  • Acetic acid,[[4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)-7-quinazolinyl]oxy]-
  • DTXSID60747565
  • 3G35UZ6493
  • 2-((4-((3-Ethynylphenyl)amino)-7-(2-methoxyethoxy)quinazolin-6-yl)oxy)acetic acid
  • 2-[[4-[(3-Ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]acetic acid
  • Acetic acid, 2-[[4-[(3-ethynylphenyl)amino]-7-(2-methoxyethoxy)-6-quinazolinyl]oxy]-

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