Cetirizine ethyl ester

HCID 9844843CAS 246870-46-2

기본 정보

표준 SMILES: CCOC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ASHQTVRYHSZGQY-UHFFFAOYSA-N
분자식: C23H29ClN2O3
평균 분자량: 416.9 g/mol
단동위원소 질량: 416.18667047

이름 및 식별자

우선 이름: Cetirizine ethyl ester
IUPAC: ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
영어명: Cetirizine Ethyl Ester (USP RC A)
분자식: C23H29ClN2O3
분자량: 416.94

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.7
극성 표면적: 42 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 10
무거운 원자 수: 29
형식 전하: 0
복잡도: 471

물리화학적 성질

끓는 점: 519.9 · 519.9±45.0 °C(Predicted)
밀도: 1.17 · 1.170±0.06 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 6.55 · 6.55±0.10(Predicted)
물리적 상태: 기름
색상: 연한 노란색에서 진한 주황색까지
주요 응용: 의약품(소분자)
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 2933599550
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Cetirizine 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).