기본 정보
- CAS
613-67-2- 표준 SMILES
COc1cccc(OC)c1OCCNCC1COc2ccccc2O1- InChIKey
GYSZUJHYXCZAKI-UHFFFAOYSA-N- 분자식
- C19H23NO5
- 평균 분자량
- 345.4 g/mol
- 단동위원소 질량
- 345.15762283
개요
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine is a benzodioxine that is 2,3-dihydro-1,4-benzodioxine bearing a [(2',6'-dimethoxyphenoxy)ethylamino]methyl group at position 2. An alpha1A-adrenergic selective antagonist. It has a role as an alpha-adrenergic antagonist. It is an aromatic ether, a secondary amino compound and a benzodioxine. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
이름 및 식별자
- 우선 이름
- WB 4101
- IUPAC
- N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
- 영어명
- WB-4101 HCL
- 분자식
- C19H23NO5
- 분자량
- 345.39
이름 및 동의어
WB 4101WB4101(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxaneE9H51OIT2B(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxanDTXSID1043885CHEBI:64098N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamineRefChem:934188DTXCID9023885N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine, hydrochlorideWB-4101
이름 더 보기
06EJViloxazine Impurity 142-[2-(2,6-Dimethoxyphenoxy)ethylaminomethyl]-2,3-dihydro-1,4-benzodioxin2,3-dihydro-1,4-benzodioxin-2-ylmethyl-[2-(2,6-dimethoxyphenoxy)ethyl]amineN-[2-(2,6-Dimethoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxin-2-methanamine2-[[[2-(2,6-Dimethoxyphenoxy)ethyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin1,4-Benzodioxin-2-methanamine, N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro-
613-67-2CHEMBL25554N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamineN-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-2-(2,6-dimethoxyphenoxy)ethan-1-amineWB-4101 HCL1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamineMLS000859914
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 58.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 371
물리화학적 성질
- 녹는점
- 234 · 234-238 °C
- 끓는 점
- 472.7 · 472.7±45.0 °C(Predicted)
- 밀도
- 1.16 · 1.160±0.06 g/cm3(Predicted)
- 저장 조건
- Store at RT
- 산도 계수 (pKa)
- 7.61 · 7.61±0.20(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Drugs that bind to but do not activate alpha-adrenergic receptors thereby blocking the actions of endogenous or exogenous adrenergic agonists. Adrenergic alpha-antagonists are used in the treatment of hypertension, vasospasm, peripheral vascular disease, shock, and pheochromocytoma.
공급사8 곳
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