1-(5-bromo-7-ethyl-1-benzofuran-2-yl)-2-(tert-butylamino)ethan-1-ol hydrochloride

• ChemBase ID: 162768
• Molecular Formular: C16H23BrClNO2
• Molecular Mass: 376.71632
• Monoisotopic Mass: 375.06006866
• SMILES: c1(cc(cc2c1oc(c2)C(O)CNC(C)(C)C)Br)CC.Cl
• Canonical SMILES: CCc1cc(Br)cc2c1oc(c2)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C16H22BrNO2.ClH/c1-5-10-6-12(17)7-11-8-14(20-15(10)11)13(19)9-18-16(2,3)4;/h6-8,13,18-19H,5,9H2,1-4H3;1H
• InChIKey: WKTDOJOZYWBVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-7-ethyl-1-benzofuran-2-yl)-2-(tert-butylamino)ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(5-bromo-7-ethyl-1-benzofuran-2-yl)-2-(tert-butylamino)ethanol hydrochloride
• Synonyms: 5-Bromobufuralol Hydrochloride; 5-Bromo-α-[[(1,1-dimethylethyl)amino]methyl]-7-ethyl-2-benzofuranmethanol Hydrochloride

Database IDs

• CAS Number: 137740-36-4
• PubChem SID: 162256903
• PubChem CID: 71314217

CALCULATED PROPERTIES

• Acid pKa: 13.054665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6394111
• LogD (pH = 7.4): 1.9340924
• Log P: 3.7610865
• Molar Refractivity: 85.0577 cm^3
• Polarizability: 34.178577 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - B681825

An intermediate in the synthesiis of Bufuralol, a β-Adrenergic blocker with peripheral vasodilating activity.