CarbaMicacid,[2-(2,2-디메틸-4H-1,3-벤조디옥신-6-일)-2-옥소에틸]-,1,1-디메틸에틸에스테르

Carbamic acid, [2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester

HCID 10870948

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 452339-71-8
표준 SMILES: CC(C)(C)OC(=O)NCC(=O)c1ccc2c(c1)COC(C)(C)O2
InChIKey: YIIVONGCNAQATO-UHFFFAOYSA-N
분자식: C17H23NO5
평균 분자량: 321.4 g/mol
단동위원소 질량: 321.15762284

이름 및 식별자

우선 이름: Carbamic acid, [2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl ester
IUPAC: tert-butyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate
현지명: CarbaMicacid,[2-(2,2-디메틸-4H-1,3-벤조디옥신-6-일)-2-옥소에틸]-,1,1-디메틸에틸에스테르
영어명: tert-Butyl (2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-oxoethyl)carbamate
분자식: C17H23NO5
분자량: 321.37

이름 및 동의어

452339-71-8tert-Butyl (2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-oxoethyl)carbamateCarbamic acid, [2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]-, 1,1-dimethylethyl estertert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethylcarbamatetert-butyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamateMFCD244660071,1-Dimethylethyl N-[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamateVilanterol Impurity 39tert-Butyl N-(2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl)carbamateSCHEMBL925393BNKY020-VT02YIIVONGCNAQATO-UHFFFAOYSA-N

이름 더 보기

CarbaMicacid,[2-(2,2-디메틸-4H-1,3-벤조디옥신-6-일)-2-옥소에틸]-,1,1-디메틸에틸에스테르Vilanterol Impurity 37Vilanterol Impurity 30tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoeth...Tert-butyl 2- (2,2-dimethyl-4H-1,3-benzodoxin-6-yl) -2-oxoethylcarbamateN-(2-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxoethyl) tert-butyl carbamate

DTXSID101131574CS-M2586AKOS037649778CS-13629F789776tert-butyl 2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yltert-butyl 2-(2,2-dimethyl-4h1,3-benzodioxin-6-yl)-2-oxoethylcarbamatetert-Butyl [2-(2,2-dimethyl-2H,4H-1,3-benzodioxin-6-yl)-2-oxoethyl]carbamate

데이터베이스 식별자

CAS: 452339-71-8
PubChem CID: 10870948
DTXSID: DTXSID101131574

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 73.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 23
형식 전하: 0
복잡도: 454

물리화학적 성질

끓는 점: 489.1 · 489.1±45.0 °C(Predicted)
밀도: 1.134 · 1.134±0.06 g/cm3(Predicted)
산도 계수 (pKa): 10.92 · 10.92±0.46(Predicted)
InChI: InChI=1S/C17H23NO5/c1-16(2,3)23-15(20)18-9-13(19)11-6-7-14-12(8-11)10-21-17(4,5)22-14/h6-8H,9-10H2,1-5H3,(H,18,20)
InChIKey: YIIVONGCNAQATO-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCC(C1=CC=C2OC(C)(C)OCC2=C1)=O

안전 및 규제

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도Tert-Butyl (2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-oxoethyl)carbamate is a Vilanterol impurity. Vilanterol is a novel and selective agonist of β2-ar.