{2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl}[(2H7)propan-2-yl]amine

• ChemBase ID: 173150
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: c1cccc2c1c(ccc2OC)OCC(CNC(C)C)O
• Canonical SMILES: COc1ccc(c2c1cccc2)OCC(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
• InChIKey: OWXOFAQEGCLAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl}[(^2H₇)propan-2-yl]amine
• IUPAC Traditional name: {2-hydroxy-3-[(4-methoxynaphthalen-1-yl)oxy]propyl}(^2H₇)propan-2-ylamine
• Synonyms: 1-[(4-Methoxy-1-naphthalenyl)oxy]-3-[(1-methylethyl-d7)amino]-2-propanol; 1-(Isopropyl-d7-amino)-3-[(4-methoxy-1-naphthyl)oxy]-2-propanol; 4-Methoxy Propranolol-d7

Database IDs

• CAS Number: 1189868-02-7
• PubChem SID: 164229060
• PubChem CID: 46782169

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

DETAILS

Toronto Research Chemicals - M267057

Intermediate to make 4-Hydroxy Propranolol.