6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione

• ChemBase ID: 100911
• Molecular Formular: C11H9FN2O3
• Molecular Mass: 236.1991632
• Monoisotopic Mass: 236.05972038
• SMILES: O1c2c(cc(cc2)F)C2(CC1)NC(=O)NC2=O
• Canonical SMILES: Fc1cc2C3(CCOc2cc1)NC(=O)NC3=O
• InChI: InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)
• InChIKey: LXANPKRCLVQAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2',5'-dione
• IUPAC Traditional name: @sorbinil
• Synonyms: 6-Fluorospiro[chroman-4,4'-imidazolidine]-2',5'-dione; 2,3-Dihydro-6-fluoro-2H',5H'-spiro[chromene-4,4'-imidazolidine]-2',5'-dione

Database IDs

• CAS Number: 69684-83-9
• MDL Number: MFCD01569247
• PubChem SID: 162086971
• PubChem CID: 5252

CALCULATED PROPERTIES

• Acid pKa: 5.392103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08361528
• LogD (pH = 7.4): -1.2417891
• Log P: 0.43563235
• Molar Refractivity: 54.9447 cm^3
• Polarizability: 21.004667 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant