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

• ChemBase ID: 132758
• Molecular Formular: C19H24ClNO4S
• Molecular Mass: 397.91616
• Monoisotopic Mass: 397.11145693
• SMILES: COc1cccc(c1OCCNCC1CSc2ccccc2O1)OC.Cl
• Canonical SMILES: COc1cccc(c1OCCNCC1CSc2c(O1)cccc2)OC.Cl
• InChI: InChI=1S/C19H23NO4S.ClH/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14;/h3-9,14,20H,10-13H2,1-2H3;1H
• InChIKey: OWRADFDDJVNMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride
• IUPAC Traditional name: (2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)[2-(2,6-dimethoxyphenoxy)ethyl]amine hydrochloride
• Synonyms: 2-[[[2-(2,6-Dimethoxyphenoxy)ethyl]-amino]-methyl]-1,4-benzoxathian hydrochloride; Benoxathian hydrochloride

Database IDs

• CAS Number: 92642-97-2
• MDL Number: MFCD00055188
• PubChem SID: 162227035; 24277758
• PubChem CID: 10386130

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0011875667
• LogD (pH = 7.4): 1.4766486
• Log P: 3.036652
• Molar Refractivity: 99.3875 cm^3
• Polarizability: 39.368404 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble (Aqueous solutions may be stored for several weeks at -20 °C.); isopropanol: soluble
• Apperance: white solid

Safety Information

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

Pharmacology Properties

• Gene Information: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146)

DETAILS

Sigma Aldrich - B016

Biochem/physiol Actions
Selective α1-adrenoceptor antagonist.