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

• ChemBase ID: 44461
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: O(c1c(OCC=C)cccc1)CC(CNC(C)C)O.Cl
• Canonical SMILES: C=CCOc1ccccc1OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H
• InChIKey: COAJXCLTPGGDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(prop-2-en-1-yloxy)phenoxy]propyl}(propan-2-yl)amine hydrochloride; 1-[2-(prop-2-en-1-yloxy)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol hydrochloride
• IUPAC Traditional name: oxprenolol hydrochloride; 1-(isopropylamino)-3-[2-(prop-2-en-1-yloxy)phenoxy]propan-2-ol hydrochloride
• Synonyms: Oxprenolol hydrochloride; Oxprenolol HCl; 1-[2-(Allyloxy)phenoxy]-3-[isopropylamino]-2-propanol

Database IDs

• CAS Number: 6452-73-9
• EC Number: 229-260-5
• MDL Number: MFCD00058008
• PubChem SID: 162049224
• PubChem CID: 71172

CALCULATED PROPERTIES

• Acid pKa: 14.08779
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0254339
• LogD (pH = 7.4): -0.057440292
• Log P: 2.1677978
• Molar Refractivity: 76.0014 cm^3
• Polarizability: 30.160152 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: IRRITANT
• RTECS: UA5277000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39
• TSCA Listed: false

Pharmacology Properties

• Target: Others

Product Information

• Purity: >95%
• Salt Data: Cl

DETAILS

MP Biomedicals - 02156023

Hydrochloride