1-benzyl-1,3-diazinane-2,4,6-trione

• ChemBase ID: 113855
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: N1(C(=O)NC(=O)CC1=O)Cc1ccccc1
• Canonical SMILES: O=C1CC(=O)N(C(=O)N1)Cc1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-9-6-10(15)13(11(16)12-9)7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,14,16)
• InChIKey: BNYPOQLJBPNQOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-benzyl-1,3-diazinane-2,4,6-trione
• Synonyms: 1-Benzyl-pyrimidine-2,4,6-trione

Database IDs

• CAS Number: 91360-95-1
• MDL Number: MFCD00104232
• PubChem SID: 162100142
• PubChem CID: 268726

CALCULATED PROPERTIES

• Acid pKa: 3.8831587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93403393
• LogD (pH = 7.4): -2.3031669
• Log P: 0.6771061
• Molar Refractivity: 55.4841 cm^3
• Polarizability: 21.346405 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.61

Product Information

• Purity: 95+%