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

• ChemBase ID: 44732
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1c(noc1N)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C11H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11(12)14-13-10/h3-7H,2,12H2,1H3
• InChIKey: WZBGIZPUUZIMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-ethylphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-Ethylphenyl)-5-isoxazolamine; 3-(4-ethylphenyl)-1,2-oxazol-5-amine

Database IDs

• CAS Number: 1020955-20-7
• MDL Number: MFCD07382879
• PubChem SID: 162049495
• PubChem CID: 3732167

CALCULATED PROPERTIES

• Acid pKa: 15.775546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5891106
• LogD (pH = 7.4): 2.5892205
• Log P: 2.589222
• Molar Refractivity: 55.8601 cm^3
• Polarizability: 22.01791 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C
• Hydrophobicity(logP): 2.895

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%