[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methanamine

• ChemBase ID: 308593
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(noc(c1)CN)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CN
• InChI: InChI=1S/C11H12N2O2/c1-14-11-5-3-2-4-9(11)10-6-8(7-12)15-13-10/h2-6H,7,12H2,1H3
• InChIKey: CITBUNBBGPEDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: C-[3-(2-METHOXY-PHENYL)-ISOXAZOL-5-YL]-METHYLAMINE; 1-[3-(2-methoxyphenyl)-5-isoxazolyl]methanamine

Database IDs

• CAS Number: 543713-31-1
• MDL Number: MFCD06738523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8978668
• LogD (pH = 7.4): 0.772804
• Log P: 1.2589653
• Molar Refractivity: 57.0783 cm^3
• Polarizability: 23.153961 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%