[(2S)-2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl](propan-2-yl)amine

• ChemBase ID: 170223
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1cccc2c1c(ccc2OC)OC[C@H](CNC(C)C)O
• Canonical SMILES: COc1ccc(c2c1cccc2)OC[C@H](CNC(C)C)O
• InChI: InChI=1S/C17H23NO3/c1-12(2)18-10-13(19)11-21-17-9-8-16(20-3)14-6-4-5-7-15(14)17/h4-9,12-13,18-19H,10-11H2,1-3H3/t13-/m0/s1
• InChIKey: OWXOFAQEGCLAOX-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl](propan-2-yl)amine
• IUPAC Traditional name: [(2S)-2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl](isopropyl)amine
• Synonyms: (2S)-1-[(4-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl)amino]-2-propanol; (S)-4-Hydroxy 4'-Methoxy Propranolol

Database IDs

• CAS Number: 437999-45-6
• PubChem SID: 164226133
• PubChem CID: 71748875

CALCULATED PROPERTIES

• Acid pKa: 14.08793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7672071
• LogD (pH = 7.4): 0.20078613
• Log P: 2.4260247
• Molar Refractivity: 83.2889 cm^3
• Polarizability: 34.250763 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - H825500

Protected (S)-Propranolol (P831795) metabolite.