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

• ChemBase ID: 105413
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: Cl.CC(C)NC[C@H](O)COc1ccccc1CC=C
• Canonical SMILES: C=CCc1ccccc1OC[C@H](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/t14-;/m0./s1
• InChIKey: RRCPAXJDDNWJBI-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: [(2S)-2-hydroxy-3-[2-(prop-2-en-1-yl)phenoxy]propyl](isopropyl)amine hydrochloride
• Synonyms: L-1[2-Allylphenoxy]-3-isopropyl-aminopropan 2-ol; L-ALPRENOLOL HYDROCHLORIDE

Database IDs

• CAS Number: 13707-88-5
• EC Number: 237-244-4
• PubChem SID: 162092406
• PubChem CID: 66661803

CALCULATED PROPERTIES

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UA5425000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02190092

Hydrochloride
Crystalline
Hydrate