8-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene

HCID 22648094

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 185099-68-7
표준 SMILES: CC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2
InChIKey: CJDKVEWDWXIBSM-UHFFFAOYSA-N
분자식: C13H18F3NO5S
평균 분자량: 357.35 g/mol
단동위원소 질량: 357.08577834

이름 및 식별자

우선 이름: 8-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene
IUPAC: tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
영어명: (1R,5S)-tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
분자식: C13H18F3NO5S
분자량: 357.35

이름 및 동의어

185099-68-78-Boc-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-eneMFCD22380006(1R,5S)-tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylatetert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylatetert-Butyl 3-(((trifluoromethyl)sulfonyl)oxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylatetert-butyl 3-{[(trifluoromethyl)sulfonyl]oxy}-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylateTERT-BUTYL 3-(TRIFLUOROMETHYLSULFONYLOXY)-8-AZABICYCLO[3.2.1]OCT-3-ENE-8-CARBOXYLATESCHEMBL29336DTXSID406273168-Boc-8-azabicyclo[3.2.1]oct-2-en-3-yl TrifluoromethanesulfonateAKOS015920380

이름 더 보기

-8-azabicyclo[3.2.1]oct-3-ene8-Boc-3-(trifluoromethylsulfonyloxy)8-Boc-3-(trifluoromethylsulfonylacyloxy)-8-azabiscyclo[3.2.1]octyl-3-enetert-butyl-3-(trifluoroMethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid tert-butyl ester8-Azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid,3-[[(trifluoroMethyl)sulfonyl]oxy]-, 1,1-diMethylethyl ester

AKOS025311330s10407DS-13686SY047654DB-065513CS-0448733(1R,5S)-tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-tert-butyl 3-(((trifluoromethyl)sulfonyl)oxy)-8-azabicyclo[3.2.1]oct-3-ene-8-carboxylate

데이터베이스 식별자

CAS: 185099-68-7
PubChem CID: 22648094
DTXSID: DTXSID40627316
EC Number: 690-956-0
Nikkaji: J2.339.945H

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 4
무거운 원자 수: 23
형식 전하: 0
복잡도: 615

물리화학적 성질

끓는 점: 392.9 · 392.9±42.0 °C(Predicted)
밀도: 1.42 · 1.42±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): -3.68 · -3.68±0.40(Predicted)
물리적 상태: 결정질 분말
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.