3-(4-fluorophenyl)-1,2-oxazol-5-amine

• ChemBase ID: 97254
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: n1c(c2ccc(cc2)F)cc(o1)N
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)N
• InChI: InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,11H2
• InChIKey: UUIDVOMRKXGYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(4-fluorophenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(4-Fluorophenyl)isoxazol-5-amine; 5-Amino-3-(4-fluorophenyl)isoxazole 98%; 3-(4-fluorophenyl)isoxazol-5-amine

Database IDs

• CAS Number: 81465-82-9
• MDL Number: MFCD03407398
• PubChem SID: 162083865
• PubChem CID: 2060332

CALCULATED PROPERTIES

• Acid pKa: 15.775514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7738241
• LogD (pH = 7.4): 1.7739325
• Log P: 1.7739339
• Molar Refractivity: 46.4343 cm^3
• Polarizability: 18.053333 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 101-103°C
• Hydrophobicity(logP): 2.026

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95%