1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 113849
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)NC(=O)CC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)CC(=O)NC1=O
• InChI: InChI=1S/C11H10N2O4/c1-17-8-5-3-2-4-7(8)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: PEYOYDLJJVRUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: 1-(2-Methoxy-phenyl)-pyrimidine-2,4,6-trione

Database IDs

• CAS Number: 16348-07-5
• MDL Number: MFCD00552551
• PubChem SID: 162098999
• PubChem CID: 1380841

CALCULATED PROPERTIES

• Acid pKa: 3.6240819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3936243
• LogD (pH = 7.4): -2.63117
• Log P: 0.45292017
• Molar Refractivity: 57.1123 cm^3
• Polarizability: 22.05872 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.43

Product Information

• Purity: 95+%