[3-(2-cyclopentylphenoxy)-2-hydroxypropyl][2-(2H3)methyl(2H6)propan-2-yl]amine hydrochloride

• ChemBase ID: 176260
• Molecular Formular: C18H30ClNO2
• Molecular Mass: 327.8893
• Monoisotopic Mass: 327.19650689
• SMILES: c1cccc(c1C1CCCC1)OCC(CNC(C)(C)C)O.Cl
• Canonical SMILES: OC(COc1ccccc1C1CCCC1)CNC(C)(C)C.Cl
• InChI: InChI=1S/C18H29NO2.ClH/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;1H
• InChIKey: ITZWQFLTSRCDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-cyclopentylphenoxy)-2-hydroxypropyl][2-(^2H₃)methyl(^2H₆)propan-2-yl]amine hydrochloride
• IUPAC Traditional name: [3-(2-cyclopentylphenoxy)-2-hydroxypropyl][2-(^2H₃)methyl(^2H₆)propan-2-yl]amine hydrochloride
• Synonyms: 1-(2-Cyclopentylphenoxy)-3-[(1,1-dimethylethyl-d9)amino]-2-propanol; 1-(tert-Butylamino-d9)-3-(o-cyclopentylphenoxy)-2-propanol; rac Penbutolol-d9

Database IDs

• PubChem SID: 164232170
• PubChem CID: 71751481

CALCULATED PROPERTIES

• Acid pKa: 14.087582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34295705
• LogD (pH = 7.4): 1.2368405
• Log P: 3.5452163
• Molar Refractivity: 86.6043 cm^3
• Polarizability: 34.45551 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P220502

Labelled Penbutolol (P220500). A β-adrenoceptor antagonist. Antihypertensive.

REFERENCES

• Armstrong, D., et al.: Anal. Chem., 66, 1473 (1994)
• Kato, M., et al.: J. Pharm. Biomed. Anal., 30, 1845 (1994)