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

• ChemBase ID: 258115
• Molecular Formular: C12H11FN2O
• Molecular Mass: 218.2269432
• Monoisotopic Mass: 218.0855412
• SMILES: c1(c(noc1C)/C=C/c1ccc(F)cc1)N
• Canonical SMILES: Fc1ccc(cc1)/C=C/c1noc(c1N)C
• InChI: InChI=1S/C12H11FN2O/c1-8-12(14)11(15-16-8)7-4-9-2-5-10(13)6-3-9/h2-7H,14H2,1H3/b7-4+
• InChIKey: UZOUHPKSLLWSOZ-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09050596
• PubChem SID: 164314025
• PubChem CID: 16778123

CALCULATED PROPERTIES

• Acid pKa: 19.650265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4246259
• LogD (pH = 7.4): 2.4246306
• Log P: 2.4246306
• Molar Refractivity: 62.5742 cm^3
• Polarizability: 22.06221 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.295

Product Information

• Purity: 95%