3-(2-fluorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 270258
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1(cc(on1)N)c1c(F)cccc1
• Canonical SMILES: Nc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C9H7FN2O/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: DQVWIGYSQYJUKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06199357
• PubChem SID: 164326168
• PubChem CID: 3765047

CALCULATED PROPERTIES

• Acid pKa: 15.705368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7739035
• LogD (pH = 7.4): 1.7739335
• Log P: 1.7739339
• Molar Refractivity: 46.4343 cm^3
• Polarizability: 18.062197 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%