1-BOC-4-(4-HYDROXY-페닐)-피페라진

4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester

HCID 11687740

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 158985-25-2
표준 SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N
분자식: C15H22N2O3
평균 분자량: 278.35 g/mol
단동위원소 질량: 278.16304257

이름 및 식별자

우선 이름: 4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
IUPAC: tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
현지명: 1-BOC-4-(4-HYDROXY-페닐)-피페라진
영어명: 1-Boc-4-(4-hydroxy-phenyl)-piperazine
분자식: C15H22N2O3
분자량: 278.35

이름 및 동의어

4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl esterRefChem:514260811-968-6158985-25-2Tert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate1-BOC-4-(4-HYDROXY-PHENYL)-PIPERAZINEN-Boc-4-(4-Hydroxyphenyl)piperazine1-boc-4-(4-hydroxyphenyl)piperazineMFCD041150601-PIPERAZINECARBOXYLIC ACID, 4-(4-HYDROXYPHENYL)-, 1,1-DIMETHYLETHYL ESTER1-tert-Butoxycarbonyl-4-(4-hydroxyphenyl)piperazine; 4-(4-Hydroxyphenyl)piperazine-1-carboxylic acid tert-butyl ester;4-(4-Boc-1-piperazinyl)phenol

이름 더 보기

1-BOC-4-(4-HYDROXY-페닐)-피페라진1-Boc-4-(4-Hydroxy-P4-(4-hydroxyphenyl)-1-piperazinecarboxylic acid tert-butyl ester1-(4-HYDROXY-PHENYL)-PIPERAZINE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

4-(4-Hydroxyphenyl)piperazine-1-carboxylic acid tert-butyl esterPosaconazole Impurity 2974-(4-Hydroxyphenyl)piperazine, N1-BOC protectedSCHEMBL381360SCHEMBL15475017DTXSID80470641YEHWSWXESXPBOS-UHFFFAOYSA-NMFCD0411506

데이터베이스 식별자

CAS: 158985-25-2
PubChem CID: 11687740
DTXSID: DTXSID80470641
EC Number: 811-968-6
Nikkaji: J2.751.995D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 53 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 325

물리화학적 성질

끓는 점: 436 · 436.0±40.0 °C(Predicted)
밀도: 1.167 · 1.167±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 12.18 · 12.18±0.30(Predicted)
InChI: InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12/h4-7,18H,8-11H2,1-3H3
InChIKey: YEHWSWXESXPBOS-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCN(C2=CC=C(O)C=C2)CC1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.