Basic information
- CAS
613-67-2- Standard SMILES
COc1cccc(OC)c1OCCNCC1COc2ccccc2O1- InChIKey
GYSZUJHYXCZAKI-UHFFFAOYSA-N- Molecular formula
- C19H23NO5
- Average molar mass
- 345.4 g/mol
- Monoisotopic mass
- 345.15762283
Overview
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+).
Names & identifiers
- Preferred name
- WB 4101
- IUPAC
- N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine
- English name
- WB-4101 HCL
- Molecular formula
- C19H23NO5
- Molecular weight
- 345.39
Names & synonyms
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
Show more names
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
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 371
Physicochemical properties
- Melting point
- 234 · 234-238 °C
- Boiling point
- 472.7 · 472.7±45.0 °C(Predicted)
- Density
- 1.16 · 1.160±0.06 g/cm3(Predicted)
- storage temp.
- Store at RT
- pka
- 7.61 · 7.61±0.20(Predicted)
- FDA UNII
- 9 H51OIT2B · E9H51OIT2B
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Pharmacology
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.
Suppliers8 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
上海昕凯医药科技有限公司21-619849051-1 18521059765 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海芮晖化工科技有限公司021-31433387 15618786686 · [email protected]
上海林栎生物科技有限公司13761635123 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
Additional notes
DefinitionChEBI: 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 a benzodioxine, a secondary amino compound and an aromatic ether. It is a conjugate base of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanaminium(1+).
Related reactions
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Compound notes
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