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

• ChemBase ID: 267154
• Molecular Formular: C9H6F2N2O
• Molecular Mass: 196.1535464
• Monoisotopic Mass: 196.04481926
• SMILES: c1c(noc1N)c1cc(cc(c1)F)F
• Canonical SMILES: Nc1onc(c1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C9H6F2N2O/c10-6-1-5(2-7(11)3-6)8-4-9(12)14-13-8/h1-4H,12H2
• InChIKey: VBRREZOBLFZTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156290
• PubChem SID: 164323064
• PubChem CID: 28603393

CALCULATED PROPERTIES

• Acid pKa: 15.757469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9165685
• LogD (pH = 7.4): 1.916635
• Log P: 1.9166359
• Molar Refractivity: 46.6507 cm^3
• Polarizability: 17.802095 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.173

Product Information

• Purity: 95%