5-(hydroxymethyl)-3-(4-iodophenyl)-1,3-oxazolidin-2-one

• ChemBase ID: 799769
• Molecular Formular: C10H10INO3
• Molecular Mass: 319.09577
• Monoisotopic Mass: 318.97054119
• SMILES: O1C(=O)N(CC1CO)c1ccc(cc1)I
• Canonical SMILES: OCC1CN(C(=O)O1)c1ccc(cc1)I
• InChI: InChI=1S/C10H10INO3/c11-7-1-3-8(4-2-7)12-5-9(6-13)15-10(12)14/h1-4,9,13H,5-6H2
• InChIKey: KECRHMULLZOXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-3-(4-iodophenyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(hydroxymethyl)-3-(4-iodophenyl)-1,3-oxazolidin-2-one
• Synonyms: 5-(hydroxymethyl)-3-(4-iodophenyl)oxazolidin-2-one

Database IDs

• CAS Number: 84460-41-3

CALCULATED PROPERTIES

• Acid pKa: 14.608045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8213979
• LogD (pH = 7.4): 1.8213979
• Log P: 1.821398
• Molar Refractivity: 63.0165 cm^3
• Polarizability: 24.797228 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%