5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione

• ChemBase ID: 267628
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: N1C(=O)C(NC1=O)(c1cc(N2C(=O)OCC2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C13H13N3O4/c1-13(10(17)14-11(18)15-13)8-3-2-4-9(7-8)16-5-6-20-12(16)19/h2-4,7H,5-6H2,1H3,(H2,14,15,17,18)
• InChIKey: KTNRGJYGDBFEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD16547602
• PubChem SID: 164323538
• PubChem CID: 47003064

CALCULATED PROPERTIES

• Acid pKa: 9.794628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46849564
• LogD (pH = 7.4): 0.46679047
• Log P: 0.46851745
• Molar Refractivity: 67.7508 cm^3
• Polarizability: 26.17137 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%