3-(naphthalen-1-yloxy)-1-phenylpropan-1-ol

• ChemBase ID: 174966
• Molecular Formular: C19H18O2
• Molecular Mass: 278.34502
• Monoisotopic Mass: 278.13067982
• SMILES: c1ccc2c(c1)c(ccc2)OCCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CCOc1cccc2c1cccc2
• InChI: InChI=1S/C19H18O2/c20-18(16-8-2-1-3-9-16)13-14-21-19-12-6-10-15-7-4-5-11-17(15)19/h1-12,18,20H,13-14H2
• InChIKey: VFVBVEMVTNQIMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yloxy)-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-(naphthalen-1-yloxy)-1-phenylpropan-1-ol
• Synonyms: α-[2-(1-Naphthalenyloxy)ethyl]benzenemethanol; 3-(1-Naphthalenyloxy)-1-phenylpropan-1-ol; 3-(1-Naphthalenyloxy)-1-phenyl-1-propanol

Database IDs

• CAS Number: 908291-72-5
• PubChem SID: 164230876
• PubChem CID: 9925626

CALCULATED PROPERTIES

• Acid pKa: 14.408833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9591491
• LogD (pH = 7.4): 3.9591491
• Log P: 3.9591491
• Molar Refractivity: 84.4119 cm^3
• Polarizability: 34.34727 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N359290

An impurity of Dapoxetine (D185700).