4-(PIPERAZIN-1-YL)-벤조산에틸에스테르

Ethyl 4-(piperazin-1-yl)benzoate

HCID 2761178

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 80518-57-6
표준 SMILES: CCOC(=O)c1ccc(N2CCNCC2)cc1
InChIKey: OQEHTFFLOHTFSB-UHFFFAOYSA-N
분자식: C13H18N2O2
평균 분자량: 234.29 g/mol
단동위원소 질량: 234.13682782

이름 및 식별자

우선 이름: Ethyl 4-(piperazin-1-yl)benzoate
IUPAC: ethyl 4-piperazin-1-ylbenzoate
현지명: 4-(PIPERAZIN-1-YL)-벤조산에틸에스테르
영어명: 4-(Piperazin-1-yl)-benzoic acid ethyl ester
분자식: C13H18N2O2
분자량: 234.29

이름 및 동의어

80518-57-6ethyl 4-(piperazin-1-yl)benzoateDTXSID00375604RefChem:343786DTXCID60326632ethyl 4-(1-piperazinyl)benzoate4-(Piperazin-1-yl)-benzoic acid ethyl ester1-(4-ethoxycarbonylphenyl)piperazineEthyl 4-piperazin-1-ylbenzoateMFCD04973340Benzoic acid, 4-(1-piperazinyl)-, ethyl esterEthyl 4-Piperazinobenzoate

이름 더 보기

4-(PIPERAZIN-1-YL)-벤조산에틸에스테르EOS-62141ETHYL 4-(PIPERAZIN-1YL)BENZOAETHYL 4-(1-PIPERAZINO)BENZOATEETHYL 4-(PIPERAZIN-1YL)BENZOATE1-(4-Carbethoxyphenyl)-piperazin4-(Piperazin-1-yl)-benzoic acid ethN-(4-Ethoxycarbonylphenyl)piperazine

4-(1-piperazinyl)benzoic acid ethyl ester4-piperazin-1-yl-benzoic acid ethyl ester4-(1-Piperazinyl)benzoic Acid Ethyl Ester; Ethyl 4-Piperazinobenzoate; N-(4-Ethoxycarbonylphenyl)piperazineethyl 4-piperazinylbenzoateSCHEMBL62795ethyl 4-(piperazinyl)benzoateorb1298095orb1940205

데이터베이스 식별자

CAS: 80518-57-6
PubChem CID: 2761178
DTXSID: DTXSID00375604
EC Number: 674-491-0
Nikkaji: J3.520.603E

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 41.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 244

물리화학적 성질

녹는점: 102 · 102-105°C
끓는 점: 388.9 · 388.9±27.0 °C(Predicted)
밀도: 1.104 · 1.104±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
용해도: 클로로포름, DMSO, 메탄올 에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 8.82 · 8.82±0.10(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C13H18N2O2/c1-2-17-13(16)11-3-5-12(6-4-11)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
InChIKey: OQEHTFFLOHTFSB-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C1=CC=C(N2CCNCC2)C=C1

화학적 성질

Pale Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.