(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride

• ChemBase ID: 130770
• Molecular Formular: C19H24ClNO5
• Molecular Mass: 381.85056
• Monoisotopic Mass: 381.13430055
• SMILES: COc1cccc(c1OCCNCC1COc2ccccc2O1)OC.Cl
• Canonical SMILES: COc1cccc(c1OCCNCC1COc2c(O1)cccc2)OC.Cl
• InChI: InChI=1S/C19H23NO5.ClH/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;1H
• InChIKey: KAHMEWANVDFFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride
• Synonyms: WB-4101 hydrochloride; 2-[(2,6-二甲氧基苯氧乙基)氨基甲基]-1,4-苯并二噁烷 盐酸盐; WB-4101 盐酸盐

Database IDs

• CAS Number: 2170-58-3
• EC Number: 218-520-3
• MDL Number: MFCD00055187
• PubChem SID: 162225048; 24891507
• PubChem CID: 11957505

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43817058
• LogD (pH = 7.4): 1.1404612
• Log P: 2.5104492
• Molar Refractivity: 92.8886 cm^3
• Polarizability: 37.00304 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter