4-(4-fluorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 59042
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: n1oc(c(c1)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1cnoc1N
• InChI: InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,11H2
• InChIKey: CQLJZWKEWDVHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(4-fluorophenyl)-1,2-oxazol-5-amine
• Synonyms: 4-(4-Fluorophenyl)isoxazol-5-amine; 4-(4-fluorophenyl)-5-isoxazolamine; 4-(4-Fluorophenyl)isoxazol-5-amine; 5-Amino-4-(4-fluorophenyl)isoxazole

Database IDs

• CAS Number: 914635-91-9
• MDL Number: MFCD08059535
• PubChem SID: 162063805
• PubChem CID: 22424949

CALCULATED PROPERTIES

• Acid pKa: 15.904163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3880497
• LogD (pH = 7.4): 1.3880831
• Log P: 1.3880836
• Molar Refractivity: 46.8063 cm^3
• Polarizability: 18.05439 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false