Products 1058651-74-3

CAS 1058651-74-3 is the registry number for Erlotinib Impurity 81. Offered by: Chemat Brand. Available pack sizes: on request.

Erlotinib Impurity 81
Chemat Brand
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  • Variants: 1
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Structural formula: {0} (CAS {1})

2-ethynyl-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylamino)phenol (CAS 1058651-74-3) is a chemical compound with the molecular formula C22H21N3O5 and a molecular weight of 407.4 g/mol. IUPAC name: 2-ethynyl-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylamino)phenol. InChIKey: SDWLCLDSRWSUSM-UHFFFAOYSA-N.

Identity
Molecular formulaC22H21N3O5
Molecular weight407.4 g/mol
IUPAC name2-ethynyl-4-(2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-ylamino)phenol
InChIKeySDWLCLDSRWSUSM-UHFFFAOYSA-N
SMILESC#CC1=C(C=CC(=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4)O

Computed by PubChem (NCBI)

Synonyms: Erlotinib impurity 136
Isomers (same molecular formula)
(1R,3R)-1-(1,3-benzodioxol-5-yl)-2-[2-(methylamino)acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid C22H21N3O5
(19S)-19-ethyl-7,19-dihydroxy-8-(methylaminomethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione C22H21N3O5
2-[[(5S)-3-(4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione C22H21N3O5
(19S)-19-ethyl-7,19-dihydroxy-8-[(trideuteriomethylamino)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione C22H21N3O5
16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one C22H21N3O5