5-(bromomethyl)-3-(2-methoxynaphthalen-1-yl)-1,2-oxazole

• ChemBase ID: 247996
• Molecular Formular: C15H12BrNO2
• Molecular Mass: 318.16528
• Monoisotopic Mass: 317.00514063
• SMILES: c1(noc(c1)CBr)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1noc(c1)CBr)cccc2
• InChI: InChI=1S/C15H12BrNO2/c1-18-14-7-6-10-4-2-3-5-12(10)15(14)13-8-11(9-16)19-17-13/h2-8H,9H2,1H3
• InChIKey: SCCIEJULFOJNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-(2-methoxynaphthalen-1-yl)-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-(2-methoxynaphthalen-1-yl)-1,2-oxazole
• Synonyms: 5-(bromomethyl)-3-(2-methoxynaphthalen-1-yl)-1,2-oxazole

Database IDs

• MDL Number: MFCD19428379
• PubChem SID: 164303906
• PubChem CID: 64158301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8954108
• LogD (pH = 7.4): 3.8954108
• Log P: 3.8954108
• Molar Refractivity: 77.9055 cm^3
• Polarizability: 31.687634 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%