(5R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 798446
• Molecular Formular: C10H9BrFNO3
• Molecular Mass: 290.0857632
• Monoisotopic Mass: 288.97498337
• SMILES: O1C(=O)N(C[C@@H]1CO)c1cc(c(cc1)Br)F
• Canonical SMILES: OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C10H9BrFNO3/c11-8-2-1-6(3-9(8)12)13-4-7(5-14)16-10(13)15/h1-3,7,14H,4-5H2/t7-/m1/s1
• InChIKey: UGBKYDASQNOIHP-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (5R)-3-(4-bromo-3-fluorophenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
• Synonyms: (5r)-3-(4-bromo-3-fluorophenyl)-5-hydroxymethyloxazolidin-2-one

Database IDs

• CAS Number: 444335-16-4

CALCULATED PROPERTIES

• Acid pKa: 14.608045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8039081
• LogD (pH = 7.4): 1.803908
• Log P: 1.8039081
• Molar Refractivity: 57.4932 cm^3
• Polarizability: 22.30658 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%