3-(4-ethoxyphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 270442
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1c(noc1N)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C11H12N2O2/c1-2-14-9-5-3-8(4-6-9)10-7-11(12)15-13-10/h3-7H,2,12H2,1H3
• InChIKey: CAKAHMMAKBQYJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-ethoxyphenyl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD07382889
• PubChem SID: 164326352
• PubChem CID: 3497131

CALCULATED PROPERTIES

• Acid pKa: 15.777708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8302491
• LogD (pH = 7.4): 1.8303671
• Log P: 1.8303686
• Molar Refractivity: 57.4297 cm^3
• Polarizability: 22.751492 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.412

Product Information

• Purity: 95%