5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione

• ChemBase ID: 248731
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1C(=O)C(NC1=O)(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C13H14N2O4/c1-13(11(16)14-12(17)15-13)8-3-4-9-10(7-8)19-6-2-5-18-9/h3-4,7H,2,5-6H2,1H3,(H2,14,15,16,17)
• InChIKey: AHFIUCLSXRMRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione
• Synonyms: 5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD06655567
• PubChem SID: 164304641
• PubChem CID: 4962133

CALCULATED PROPERTIES

• Acid pKa: 9.784055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49204478
• LogD (pH = 7.4): 0.49029762
• Log P: 0.4920671
• Molar Refractivity: 65.9401 cm^3
• Polarizability: 25.602657 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.129

Product Information

• Purity: 95%