2-{[(4-methoxynaphthalen-1-yl)oxy]methyl}oxirane

• ChemBase ID: 173060
• Molecular Formular: C14H14O3
• Molecular Mass: 230.25916
• Monoisotopic Mass: 230.09429431
• SMILES: c1cccc2c1c(ccc2OC)OCC1CO1
• Canonical SMILES: COc1ccc(c2c1cccc2)OCC1CO1
• InChI: InChI=1S/C14H14O3/c1-15-13-6-7-14(17-9-10-8-16-10)12-5-3-2-4-11(12)13/h2-7,10H,8-9H2,1H3
• InChIKey: AVLUBEJQNBBJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxynaphthalen-1-yl)oxy]methyl}oxirane
• IUPAC Traditional name: 2-{[(4-methoxynaphthalen-1-yl)oxy]methyl}oxirane
• Synonyms: 1-(2,3-Epoxypropoxy)-4-methoxynaphthalene; 2-[[(4-Methoxy-1-naphthalenyl)oxy]methyl]oxirane

Database IDs

• CAS Number: 14133-78-9
• PubChem SID: 164228970
• PubChem CID: 12672886

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: 26.529057 Å^3
• Polar Surface Area: 30.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Greenish Solid