2-{[(5-methoxynaphthalen-1-yl)oxy]methyl}oxirane

• ChemBase ID: 173064
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1ccc(c2c1c(ccc2)OCC1CO1)OC
• Canonical SMILES: COc1cccc2c1cccc2OCC1CO1
• InChI: InChI=1S/C14H14O3/c1-15-13-6-2-5-12-11(13)4-3-7-14(12)17-9-10-8-16-10/h2-7,10H,8-9H2,1H3
• InChIKey: MLFOCCNTZVTFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methoxynaphthalen-1-yl)oxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(5-methoxynaphthalen-1-yl)oxy]methyl}oxirane
• Synonyms: 1-(2,3-Epoxypropoxy)-5-methoxynaphthalene; [[(5-Methoxy-1-naphthalenyl)oxy]methyl]oxirane; 2-[[(5-Methoxy-1-naphthalenyl)oxy]methyl]oxirane

Database IDs

• CAS Number: 76275-47-3
• PubChem SID: 164228974
• PubChem CID: 12672887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4886467
• LogD (pH = 7.4): 2.4886467
• Log P: 2.4886467
• Molar Refractivity: 64.1793 cm^3
• Polarizability: 26.529337 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M264735

5-Hydroxy Propranolol intermediate.

REFERENCES

• Oatis, J., et al.: J. Med. Chem., 24, 309 (1981)