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Basic Information
CAS No.: 613-67-2
Name: WB-4101 HCL
Molecular Structure:
Molecular Structure of 613-67-2 (WB-4101 HCL)
Formula: C19H23NO5
Molecular Weight: 345.395
Synonyms: 1,4-Benzodioxan-2-methylamine,N-[2-(2,6-dimethoxyphenoxy)ethyl]- (7Cl,8Cl);(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane;(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzodioxan;N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzodioxin-2-methanamine;
Density: 1.16 g/cm3
Boiling Point: 472.7 °C at 760 mmHg
Flash Point: 200 °C
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Specification

The 1,4-Benzodioxin-2-methanamine,N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- with CAS registry number of 613-67-2 is also known as (2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane. The IUPAC name is N-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It belongs to product categories of Adrenoceptor. In addition, the formula is C19H23NO5 and the molecular weight is 345.39.

Physical properties about 1,4-Benzodioxin-2-methanamine,N-[2-(2,6-dimethoxyphenoxy)ethyl]-2,3-dihydro- are: (1)ACD/LogP: 2.59; (2)ACD/LogD (pH 5.5): 0.52; (3)ACD/LogD (pH 7.4): 2.17; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 20.99; (6)ACD/KOC (pH 5.5): 5.21; (7)ACD/KOC (pH 7.4): 234.03; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 8; (11)Index of Refraction: 1.545; (12)Molar Refractivity: 94.18 cm3; (13)Molar Volume: 297.6 cm3; (14)Surface Tension: 42.4 dyne/cm; (15)Density: 1.16 g/cm3; (16)Flash Point: 200 °C; (17)Enthalpy of Vaporization: 73.57 kJ/mol; (18)Boiling Point: 472.7 °C at 760 mmHg; (19)Vapour Pressure: 4.19E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2
2. 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
3. InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N