Cetirizine ethyl ester

HCID 9844843CAS 246870-46-2

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Grundinformationen

Standard-SMILES: CCOC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ASHQTVRYHSZGQY-UHFFFAOYSA-N
Summenformel: C23H29ClN2O3
Durchschnittliche Molmasse: 416,9 g/mol
Monoisotopische Masse: 416,18667047

Namen und Bezeichner

Bevorzugter Name: Cetirizine ethyl ester
IUPAC: ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
Englischer Name: Cetirizine Ethyl Ester (USP RC A)
Summenformel: C23H29ClN2O3
Molmasse: 416.94

Namen und Synonyme

Cetirizine Ethyl Ester246870-46-258Q9ZS6YEL(RS)-2-(2-(4-((4-Chlorophenyl)phenylmethyl)piperazin-1-yl)ethoxy)acetic acid ethyl ester oxalateAcetic acid, 2-(2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-, ethyl esterAcetic acid, 2-[2-[4-[(4-chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-, ethyl esterRefChem:1081380Ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetateEthyl 2-(2-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetateethyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetateAGN-PC-0CEFENUNII-58Q9ZS6YEL

Weitere Namen anzeigen

COOEtCetirizine-5Cetirizine USP RC ACetrizine ethyl esterCetirizine Impurity 17Cinnarizine USP Impurity ACetirizine Related CoMpound ACetirizine Impurity 17 MonomerCetirizine Ethyl Ester (USP RC A)

orb3216561SCHEMBL12288127DTXSID20431731WJA87046Cetirizine USP Related Compound A246870-46-2 (free base)MFCD21496651Ethyl 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]acetate

Datenbank-Bezeichner

CAS: 246870-46-2
PubChem CID: 9844843
DTXSID: DTXSID20431731
UNII: 58Q9ZS6YEL
EC Number: 808-853-8
Nikkaji: J3.774.917F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 42 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 10
Schwere Atome: 29
Formalladung: 0
Komplexität: 471

Physikochemische Eigenschaften

Siedepunkt: 519.9 · 519.9±45.0 °C(Predicted)
Dichte: 1.17 · 1.170±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 6.55 · 6.55±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Pale Yellow to Dark Orange
Major Application: pharmaceutical (small molecule)
InChI: 1S/C23H29ClN2O3/c1-2-29-22(27)18-28-17-16-25-12-14-26(15-13-25)23(19-6-4-3-5-7-19)20-8-10-21(24)11-9-20/h3-11,23H,2,12-18H2,1H3
InChIKey: ASHQTVRYHSZGQY-UHFFFAOYSA-N
SMILES: Clc1ccc(cc1)C(N3CCN(CC3)CCOCC(=O)OCC)c2ccccc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933599550
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenCetirizine Ethyl Ester, is an intermediate for the preparation of Cetirizine (C281100), which is a nonsedating type histamine H1-receptor antagonist. It is an antihistamine used in the treatment of allergies, hay fever, angioedema, and urticaria. It is a major metabolite of Hydroxyzine (H996500).