3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 273684
• Molecular Formular: C10H7F2NO3
• Molecular Mass: 227.1642864
• Monoisotopic Mass: 227.03939953
• SMILES: N1=C(c2c(ccc(c2)F)F)CC(O1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=NO1)c1cc(F)ccc1F
• InChI: InChI=1S/C10H7F2NO3/c11-5-1-2-7(12)6(3-5)8-4-9(10(14)15)16-13-8/h1-3,9H,4H2,(H,14,15)
• InChIKey: WBPMJYDOICNNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2,5-difluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11639661
• PubChem SID: 164329594
• PubChem CID: 43312607

CALCULATED PROPERTIES

• Acid pKa: 2.9143867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73241836
• LogD (pH = 7.4): -1.6545466
• Log P: 1.607514
• Molar Refractivity: 49.1678 cm^3
• Polarizability: 18.529522 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%