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

• ChemBase ID: 113850
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1(C(=O)NC(=O)CC1=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1N1C(=O)CC(=O)NC1=O
• InChI: InChI=1S/C12H12N2O4/c1-2-18-9-6-4-3-5-8(9)14-11(16)7-10(15)13-12(14)17/h3-6H,2,7H2,1H3,(H,13,15,17)
• InChIKey: YMFBSELPKUMNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971848
• PubChem SID: 162098816
• PubChem CID: 2049905

CALCULATED PROPERTIES

• Acid pKa: 3.593347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0657506
• LogD (pH = 7.4): -2.2913084
• Log P: 0.8097281
• Molar Refractivity: 61.8609 cm^3
• Polarizability: 23.882673 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.771

Product Information

• Purity: 95+%