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

• ChemBase ID: 308788
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: n1c(cc(o1)CN)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CN
• InChI: InChI=1S/C11H12N2O2/c1-14-9-4-2-3-8(5-9)11-6-10(7-12)15-13-11/h2-6H,7,12H2,1H3
• InChIKey: BQPRFFNPJCWFRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanamine
• IUPAC Traditional name: [3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanamine
• Synonyms: 1-[3-(3-methoxyphenyl)-5-isoxazolyl]methanamine

Database IDs

• CAS Number: 543713-42-4
• MDL Number: MFCD11215350

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9016934
• LogD (pH = 7.4): 0.7698122
• Log P: 1.2589653
• Molar Refractivity: 57.0783 cm^3
• Polarizability: 23.14981 Å^3
• Polar Surface Area: 61.28 Å^2