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

• ChemBase ID: 283281
• Molecular Formular: C9H6F2N2O
• Molecular Mass: 196.1535464
• Monoisotopic Mass: 196.04481926
• SMILES: c1(cc(no1)N)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1onc(c1)N
• InChI: InChI=1S/C9H6F2N2O/c10-5-1-2-6(7(11)3-5)8-4-9(12)13-14-8/h1-4H,(H2,12,13)
• InChIKey: YKCITEAQIFSHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenyl)-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-(2,4-difluorophenyl)-1,2-oxazol-3-amine
• Synonyms: 5-(2,4-difluorophenyl)-1,2-oxazol-3-amine

Database IDs

• MDL Number: MFCD20501971
• PubChem SID: 180668812
• PubChem CID: 54595706

CALCULATED PROPERTIES

• Acid pKa: 17.375448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.955877
• LogD (pH = 7.4): 1.9559522
• Log P: 1.9559531
• Molar Refractivity: 47.9604 cm^3
• Polarizability: 17.801907 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%