WB-4101 HCL

Iupac Name：N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine

Molecular Weight：345.38962

Modify Date.: 2022-11-25 13:48

Introduction:

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+).

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1. Names and Identifiers

1.1 Name: WB-4101 HCL
1.2 Synonyms: (±)-WB 4101 (2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-[2-(2,6-dimethoxy-phenoxy)-ethyl]-amine 06EJ 1,4-Benzodioxan-2-methylamine, N-[2-(2,6-dimethoxyphenoxy)ethyl]- 1,4-Benzodioxin-2-methanamine, N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- 2,3-dihydro-1,4-benzodioxin-2-ylmethyl-[2-(2,6-dimethoxyphenoxy)ethyl]amine 2-[[[2-(2,6-Dimethoxyphenoxy)ethyl]amino]methyl]-2,3-dihydro-1,4-benzodioxin 2-[2-(2,6-Dimethoxyphenoxy)ethylaminomethyl]-2,3-dihydro-1,4-benzodioxin N-((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)-2-(2,6-dimethoxyphenoxy)ethanamine N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine N-[2-(2,6-Dimethoxyphenoxy)ethyl]-2,3-dihydro-1,4-benzodioxin-2-methanamine WB 4101 WB 4101 (antagonist) WB-4101 HCL

1.3 CAS No.: 613-67-2

1.4 CID: 5685

1.5 Molecular Formula: C19H23NO5 (isomer)

1.6 Inchi: InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3

1.7 InChkey: GYSZUJHYXCZAKI-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2

1.9 Isomers Smiles: COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2

2. Properties

2.1 Density: 1.16

2.1 Melting point: 234-238 °C

2.1 Boiling point: 472.7 °C at 760 mmHg

2.1 Refractive index: 1.546 (Predicted)

2.1 Flash Point: 200 °C

2.1 Precise Quality: 345.15800

2.1 PSA: 58.18000

2.1 logP: 2.90310

2.1 StorageTemp: Store at RT

3. Safety and Handling

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

613-67-2Total: 3 Synthesis Route

4442-59-5 33 Suppliers

613-67-2 6 Suppliers

Literatures:
Giardina; Angeli; Brasili; et al. European Journal of Medicinal Chemistry, 1984 , vol. 19, # 5 p. 411 - 414
Yield: null

95110-11-5

613-67-2 6 Suppliers

Literatures:
Giardina; Angeli; Brasili; et al. European Journal of Medicinal Chemistry, 1984 , vol. 19, # 5 p. 411 - 414
Yield: ~63%

95110-10-4 7 Suppliers

613-67-2 6 Suppliers

Literatures:
Giardina; Angeli; Brasili; et al. European Journal of Medicinal Chemistry, 1984 , vol. 19, # 5 p. 411 - 414
Yield: null

7. Precursor and Product

precursor:

95110-10-4

4442-59-5

95110-11-5

8. Other Information

8.0 Mesh: 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. (See all compounds classified as Adrenergic alpha-Antagonists.)

8.1 Mesh Entry Terms: (2-(2',6'-dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane

9. Computational chemical data

Molecular Weight: 345.38962g/mol
Molecular Formula: C₁₉H₂₃NO₅
Compound Is Canonicalized: True
XLogP3-AA: 2.9
Exact Mass: 345.15762283
Monoisotopic Mass: 345.15762283
Complexity: 371
Rotatable Bond Count: 8
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 58.2
Heavy Atom Count: 25
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 1
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAHgAQAAAACBThkAYyBoLABACAACBCAAACCAAgIAAIiIAOiIgPJyKEMRqHOCKn0BWaqAeAYAwAAAAACAAAQAAAAAAQAACAAAAAAAAAAA==