4-(2,6-difluorophenyl)-1,3-oxazol-2-amine

• ChemBase ID: 237321
• Molecular Formular: C9H6F2N2O
• Molecular Mass: 196.1535464
• Monoisotopic Mass: 196.04481926
• SMILES: c1(nc(oc1)N)c1c(F)cccc1F
• Canonical SMILES: Nc1occ(n1)c1c(F)cccc1F
• InChI: InChI=1S/C9H6F2N2O/c10-5-2-1-3-6(11)8(5)7-4-14-9(12)13-7/h1-4H,(H2,12,13)
• InChIKey: GYGSNWVLTVNIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-difluorophenyl)-1,3-oxazol-2-amine
• IUPAC Traditional name: 4-(2,6-difluorophenyl)-1,3-oxazol-2-amine
• Synonyms: 4-(2,6-difluorophenyl)-1,3-oxazol-2-amine

Database IDs

• MDL Number: MFCD16667958
• PubChem SID: 164293231
• PubChem CID: 62066646

CALCULATED PROPERTIES

• Acid pKa: 13.982808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.088892
• LogD (pH = 7.4): 2.0889401
• Log P: 2.0889409
• Molar Refractivity: 46.1381 cm^3
• Polarizability: 17.8119 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.911

Product Information

• Purity: 95%