1-(7-ethyl-1-benzofuran-2-yl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase ID: 135994
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: CC(C)(C)NCC(c1cc2cccc(c2o1)CC)O.Cl
• Canonical SMILES: CCc1cccc2c1oc(c2)C(CNC(C)(C)C)O.Cl
• InChI: InChI=1S/C16H23NO2.ClH/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;1H
• InChIKey: KJBONRGCLLBWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-ethyl-1-benzofuran-2-yl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(7-ethyl-1-benzofuran-2-yl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol hydrochloride
• Synonyms: Bufuralol-(t-butyl-d9) hydrochloride; α-[[(1,1-Dimethylethyl)-amino]methyl]-7-ethyl-2-benzofuranmethanol-d9; Ro-3-4787-d9; Angium-d9; Bufuralol-d9 Hydrochloride; 丁呋洛尔-叔丁基-d9 盐酸盐

Database IDs

• CAS Number: 1173023-51-2
• MDL Number: MFCD09840134
• PubChem SID: 162230265
• PubChem CID: 45038471

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 132-135°C
• Mass Shift: M+9

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 306.69 by atom % calculation
• Empirical Formula (Hill Notation): C16D9H14NO2·HCl

DETAILS

Sigma Aldrich - 615668

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - B689542

A β-Adrenergic blocker with peripheral vasodilating activity. Antianginal; antihypertensive.

REFERENCES

• Francis, R.J., et al.: Eur. J. Clin. Pharmacol., 23, 529 (1982)
• Pfisterer, M., et al.: J. Cardiovasc. Pharmacol., 6, 417 (1982)
• Narimatsu, S., et al.: J. Pharmacol. Exp. Ther., 303, 172 (1982)
• Flanagan, J., et al.: Biochem. J., 380, 353 (1982)