1-Cbz-4-피페리돈

Benzyl 4-oxopiperidine-1-carboxylate

HCID 643496CAS 19099-93-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: VZOVOHRDLOYBJX-UHFFFAOYSA-N
분자식: C13H15NO3
평균 분자량: 233.26 g/mol
단동위원소 질량: 233.10519334

이름 및 식별자

우선 이름: Benzyl 4-oxopiperidine-1-carboxylate
IUPAC: benzyl 4-oxopiperidine-1-carboxylate
현지명: 1-Cbz-4-피페리돈
영어명: 1-Cbz-4-Piperidone
분자식: C13H15NO3
분자량: 233.26

이름 및 동의어

benzyl 4-oxopiperidine-1-carboxylateBenzyl 4-oxo-1-piperidinecarboxylateRefChem:566693606-227-719099-93-51-Cbz-4-PiperidoneN-Benzyloxycarbonyl-4-piperidone1-Cbz-piperidin-4-onen-(benzyloxycarbonyl)-4-piperidone1-(Benzyloxycarbonyl)-4-piperidinoneMFCD00673144N-CBZ-4-piperidone

이름 더 보기

1-Cbz-4-피페리돈1-CBZ-4-piperidinoneCbz-4-piperidone1-N-CBZ-4-PIPERIDONE1-CARBOBENZOXY-4-PIPERIDONEN-Cbz-piperidone

1-Z-4-Piperidone1-piperidinecarboxylic acid, 4-oxo-, phenylmethyl ester4-Oxo-1-piperidinecarboxylic Acid Benzyl EsterPIPERIDIN-4-ONE, N-CBZ PROTECTEDphenylmethyl 4-oxopiperidinecarboxylateN-Cbz-4-piperidinone1-BENZYLOXYCARBONYL-4-PIPERIDONEN-Cbz-piperid-4-one

데이터베이스 식별자

CAS: 19099-93-5
PubChem CID: 643496
DTXSID: DTXSID50349198
EC Number: 606-227-7
Nikkaji: J305.987A

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 46.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 274

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> New Drug

물리화학적 성질

녹는점: 38 · 38-41°C
끓는 점: 114 · 114-140 °C/0.25 mmHg (lit.)
밀도: 1.172 g/mL · 1.172 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.542(lit.)
인화점: 110 °C · >110 °C
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름, 디클로로메탄, 에틸아세테이트, 메탄올에 용해됨
산도 계수 (pKa): -1.63 · -1.63±0.20(Predicted)
물리적 상태: 고체 또는 액체
Specific Gravity: 1.185 · 1.185
색상: 흰색에서 연한 노란색
BRN: 1533716 · 1533716
InChI: InChI=1S/C13H15NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey: VZOVOHRDLOYBJX-UHFFFAOYSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC(=O)CC1

화학적 성질

Colourless Oil

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (81.2%)

안전 데이터

wgk: 3
HS 번호: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26-37/39
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Protected piperidinone that can undergo interesting synthetic transformations including the Knoevenagel reaction,1 hetero-Diels-Alder reactions,2 and reactions to form N-(4-piperidinyl)oxindoles.3

일반 설명1-Cbz-4-Piperidone is the starting material in biheteroaromatic diphosphine oxides-catalyzed stereoselective direct aldol condensation reactions.