[2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride

• ChemBase ID: 131391
• Molecular Formular: C16H22ClNO2
• Molecular Mass: 295.80438
• Monoisotopic Mass: 295.13390663
• SMILES: c1ccc(c2c1cccc2)OCC(CNC(C)C)O.Cl
• Canonical SMILES: OC(COc1cccc2c1cccc2)CNC(C)C.Cl
• InChI: InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
• InChIKey: ZMRUPTIKESYGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-hydroxy-3-(naphthalen-1-yloxy)propyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: propranolol hydrochloride
• Synonyms: DL-Propranolol-[4-3H] hydrochloride

Database IDs

• CAS Number: 152558-63-9
• MDL Number: MFCD00214362
• PubChem SID: 162225669; 24898172
• PubChem CID: 71308438

CALCULATED PROPERTIES

• Acid pKa: 14.08793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6095358
• LogD (pH = 7.4): 0.3584574
• Log P: 2.583696
• Molar Refractivity: 76.8257 cm^3
• Polarizability: 31.766071 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); R; Harmful (Xn)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 15-30 Ci/mmol