4-(1-아세틸피페라진-4-일)페놀

1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone

HCID 712441CAS 67914-60-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N
분자식: C12H16N2O2
평균 분자량: 220.27 g/mol
단동위원소 질량: 220.12117775

개요

structure in first source

이름 및 식별자

우선 이름: 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone
IUPAC: 1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
현지명: 4-(1-아세틸피페라진-4-일)페놀
영어명: 4-(1-Acetylpiperazin-4-yl)phenol
분자식: C12H16N2O2
분자량: 220.27

이름 및 동의어

1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethanone1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanoneRefChem:42900167914-60-71-Acetyl-4-(4-hydroxyphenyl)piperazine4-(1-ACETYLPIPERAZIN-4-YL)PHENOLMFCD000449054-(4-Acetylpiperazin-4-yl)phenolDTXSID30578041-[4-(4-hydroxyphenyl)piperazin-1-yl]ethan-1-onePiperazine, 1-acetyl-4-(4-hydroxyphenyl)-YH9GD5K5NY

이름 더 보기

4-(1-아세틸피페라진-4-일)페놀AHPPketo06TIMTEC-BB SBB003353Ketoconazole ImpurityLABOTEST-BB LT00440741Ketoconazole Impurity 13Branchedchainofketoconazole

1-(4-(4-hydroxyphenyl)piperazin-1-yl)ethan-1-one1-[4-(4-Hydroxyphenyl)-1-piperazinyl]ethanoneN-Acetyl-4-(4-hydroxyphenyl)piperazine4-(4-Acetyl-1-piperazinyl)phenol89929-31-71-(4-(4-HYDROXYPHENYL)-1-PIPERAZINYL)ETHANONE4-(4-Acetylpiperazino)phenolEINECS 267-744-8

데이터베이스 식별자

CAS: 67914-60-7
PubChem CID: 712441
DTXSID: DTXSID3057804
ChEMBL: CHEMBL202608
UNII: YH9GD5K5NY
EC Number: 267-744-8
Nikkaji: J287.743K

물성

구조 계산 물성

XLogP: 1
극성 표면적: 43.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 241

물리화학적 성질

녹는점: 180 · 180-185 °C (lit.)
끓는 점: 361.21 °C · 361.21°C (rough estimate)
밀도: 1.1115 · 1.1115 (rough estimate)
증기압: 0 Pa · 0Pa at 20℃
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: -20 °C · -20°C Freezer
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 12.18 · 12.18±0.30(Predicted)
색상: 흰색에서 약간 분홍색 또는 베이지색
수용성: 4.3 g/L · 4.3g/L(20℃)
BRN: 795777 · 795777
InChI: 1S/C12H16N2O2/c1-10(15)13-6-8-14(9-7-13)11-2-4-12(16)5-3-11/h2-5,16H,6-9H2,1H3
InChIKey: AGVNLFCRZULMKK-UHFFFAOYSA-N
SMILES: CC(=O)N1CCN(CC1)c2ccc(O)cc2
LogP: 0.3 · 0.3

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (94.1%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 05-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23016

Hazard Classes and CategoriesSkin Irrit. 2 (94.1%)

안전 데이터

wgk: 3
HS 번호: 29214910
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39-22
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1-Acetyl-4-(4-hydroxyphenyl)piperazine may be used in the preparation of 1-acetyl-4-(4-octadecyloxyphenyl)piperazine. It may also be used in the multi-step synthesis of ketoconazole, its 1,2,4-triazole and thiazole analogs.

일반 설명1-Acetyl-4-(4-hydroxyphenyl)piperazine (AHPP), a piperazine derivative, is a structural analog of acetaminophen. Its multi-step preparation using bis-(2-chloroethyl)amine hydrochloride and p-aminophenol as starting materials has been reported.2