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

• ChemBase ID: 266483
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1c(noc1N)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)N
• InChI: InChI=1S/C9H7FN2O/c10-7-3-1-2-6(4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: ZPEKGYYUYANHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07787075
• PubChem SID: 164322393
• PubChem CID: 28603431

CALCULATED PROPERTIES

• Acid pKa: 15.765141
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7738515
• LogD (pH = 7.4): 1.7739328
• Log P: 1.7739339
• Molar Refractivity: 46.4343 cm^3
• Polarizability: 18.056429 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%