5-(naphthalen-1-yl)imidazolidine-2,4-dione

• ChemBase ID: 113424
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: N1C(=O)C(NC1=O)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1NC(=O)C(N1)c1cccc2c1cccc2
• InChI: InChI=1S/C13H10N2O2/c16-12-11(14-13(17)15-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H,(H2,14,15,16,17)
• InChIKey: AHRDDAGNPCRNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(naphthalen-1-yl)imidazolidine-2,4-dione
• Synonyms: 5-(1-naphthyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD01882872
• PubChem SID: 162098934
• PubChem CID: 3152671

CALCULATED PROPERTIES

• Acid pKa: 9.578446
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4756498
• LogD (pH = 7.4): 1.4728484
• Log P: 1.4756857
• Molar Refractivity: 61.8542 cm^3
• Polarizability: 25.03789 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.815

Product Information

• Purity: 95+%