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

• ChemBase ID: 113851
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(C(=O)NC(=O)CC1=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(=O)CC(=O)NC1=O
• InChI: InChI=1S/C11H10N2O4/c1-17-8-4-2-3-7(5-8)13-10(15)6-9(14)12-11(13)16/h2-5H,6H2,1H3,(H,12,14,16)
• InChIKey: HZTJQCRBOFCVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02222329
• PubChem SID: 162098817
• PubChem CID: 2277460

CALCULATED PROPERTIES

• Acid pKa: 3.615283
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4021719
• LogD (pH = 7.4): -2.6364818
• Log P: 0.45292017
• Molar Refractivity: 57.1123 cm^3
• Polarizability: 22.057184 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.469

Product Information

• Purity: 95+%