5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (A+-)-

HCID 21867078

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 452340-96-4
표준 SMILES: CC1(C)OCc2cc(C3CNC(=O)O3)ccc2O1
InChIKey: JUEBDVANOFZMMX-UHFFFAOYSA-N
분자식: C13H15NO4
평균 분자량: 249.26 g/mol
단동위원소 질량: 249.10010796

이름 및 식별자

우선 이름: 5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (A+-)-
IUPAC: 5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one
영어명: 5-(2,2-diMethyl-4H-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one
분자식: C13H15NO4
분자량: 249.26

이름 및 동의어

452340-96-4N2C4SH86LDRefChem:10723535-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (A+-)-5-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-oneVilanterol Impurity 215-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one(5R)-2-Oxazolidinone, 5-(2,2-diMethyl-4H-1,3-benzodioxin-6-yl)5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-OxazolidinoneSCHEMBL2007504JUEBDVANOFZMMX-UHFFFAOYSA-N

이름 더 보기

(R,S)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one

SB44215DA-05743DB-242161CS-00092662-Oxazolidinone, 5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)oxazolidin-2-one5-(2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-6-yl)-1,3-oxazolidin-2-one5-(2,2-Dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxazolidinone, (+/-)-

데이터베이스 식별자

CAS: 452340-96-4
PubChem CID: 21867078
UNII: N2C4SH86LD

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 56.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 344

물리화학적 성질

끓는 점: 489.569 · 489.569±45.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.223 · 1.223±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): 12.293 · 12.293±0.40(predicted)

화학 및 산업

응용 분야

용도5-(2,2-Dimethyl-4H-1,3-benzo[d][1,3]dioxin-6-yl)oxazolidin-2-one is a vilanterol impurity and a reagent for preparation of f conjugate of G-protein coupled receptor binding ligand and nucleic acid molecules.