5-[(E)-2-(4-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine

• ChemBase ID: 267135
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: c1(c(onc1C)/C=C/c1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1onc(c1N)C
• InChI: InChI=1S/C12H11FN2O/c1-8-12(14)11(16-15-8)7-4-9-2-5-10(13)6-3-9/h2-7H,14H2,1H3/b7-4+
• InChIKey: UMNAPZDTRIIIJG-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine
• IUPAC Traditional name: 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine
• Synonyms: 5-[2-(4-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-amine

Database IDs

• MDL Number: MFCD16040139
• PubChem SID: 164323045
• PubChem CID: 47002942

CALCULATED PROPERTIES

• Log P: 2.0427794
• Molar Refractivity: 62.3406 cm^3
• Polarizability: 22.061777 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 19.933971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.042765
• LogD (pH = 7.4): 2.0427794

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%