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

• ChemBase ID: 4457
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: o1c(cc2c1c(ccc2)CC)C(CNC(C)(C)C)O
• Canonical SMILES: CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O
• InChI: InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
• InChIKey: SSEBTPPFLLCUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol
• IUPAC Traditional name: bufuralol, hydrochloride
• Synonyms: Bufuralolum; Bufuralol

Database IDs

• CAS Number: 59652-29-8
• PubChem SID: 99443272; 160967889
• PubChem CID: 71733

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.056745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.12975577
• LogD (pH = 7.4): 1.1637151
• Log P: 2.992334
• Molar Refractivity: 77.4349 cm^3
• Polarizability: 31.537354 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -3.87
• Solubility (Water): 3.56e-02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.50 [HANSCH,C ET AL. (1995)]

DETAILS

DrugBank - DB06726

• Drug Groups: experimental; investigational
• Description: Bufuralol is a new, non-selective -adrenoceptor blocking agent.