{2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine hydrochloride

• ChemBase ID: 131389
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: CC(C)NCC(COc1ccccc1CC=C)O.Cl
• Canonical SMILES: C=CCc1ccccc1OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H
• InChIKey: RRCPAXJDDNWJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl}(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: alprenolol hydrochloride
• Synonyms: Alprenolol hydrochloride; 1-(o-烯丙基苯氧基)-3-(异丙基氨基)-2-丙醇 盐酸盐; 阿普洛尔 盐酸盐

Database IDs

• CAS Number: 13707-88-5
• EC Number: 237-244-4
• MDL Number: MFCD00069212
• PubChem SID: 24277747; 162225667
• PubChem CID: 66368

CALCULATED PROPERTIES

• Acid pKa: 14.087952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50044185
• LogD (pH = 7.4): 0.4675513
• Log P: 2.6927898
• Molar Refractivity: 74.6628 cm^3
• Polarizability: 29.495447 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL
• Apperance: off-white powder

Safety Information

• RTECS: UA5425000
• 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ADRB1(153), ADRB2(154)

Product Information

• Purity: ≥98% (TLC)

DETAILS

Sigma Aldrich - A8676

Biochem/physiol Actions
β1- and β2-adrenoceptor antagonist.
Application
Alprenolol is a nonselective β-blocker and a serotonin 5HT1A receptor antagonist.