5-(2H5)ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 171049
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1c(ccc(c1)O)C1(C(=O)NC(=O)NC1=O)CC
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccc(cc1)O
• InChI: InChI=1S/C12H12N2O4/c1-2-12(7-3-5-8(15)6-4-7)9(16)13-11(18)14-10(12)17/h3-6,15H,2H2,1H3,(H2,13,14,16,17,18)
• InChIKey: IEPXMKJNWPXDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
• Synonyms: p-Hydroxyphenobarbitone-d5; 5-Ethyl-5-(p-hydroxyphenyl)barbituric Acid-d5; 5-Ethyl-5-(4-hydroxyphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione-d5; NSC 159266-d5; 4-Hydroxy Phenobarbital-d5

Database IDs

• CAS Number: 111342-31-5
• PubChem SID: 164226959
• PubChem CID: 45039485

CALCULATED PROPERTIES

• Acid pKa: 8.11752
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1017299
• LogD (pH = 7.4): 1.0269991
• Log P: 1.1027648
• Molar Refractivity: 61.7272 cm^3
• Polarizability: 23.827192 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 223-224°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H948962

A Labelled metabolite of Phenobarbital.

REFERENCES

• Philip,A. and Carroll, F.I.: Organic Prep. and Procedures Int., 7(3)
• 117 (3)