5-(naphthalen-2-yl)-1,3-oxazole

• ChemBase ID: 76115
• Molecular Formular: C13H9NO
• Molecular Mass: 195.21666
• Monoisotopic Mass: 195.06841391
• SMILES: o1c(cnc1)c1cc2ccccc2cc1
• Canonical SMILES: c1ncc(o1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H9NO/c1-2-4-11-7-12(6-5-10(11)3-1)13-8-14-9-15-13/h1-9H
• InChIKey: UQGCSVOKHFBQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143659-20-5
• MDL Number: MFCD09749679
• PubChem SID: 162041030
• PubChem CID: 11275595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4718344
• LogD (pH = 7.4): 2.4718404
• Log P: 2.4718404
• Molar Refractivity: 58.2313 cm^3
• Polarizability: 24.920038 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant