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

• ChemBase ID: 176483
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: C1(C(=O)NC(=O)NC1=O)(CC)c1ccccc1
• Canonical SMILES: CCC1(C(=O)NC(=O)NC1=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
• InChIKey: DDBREPKUVSBGFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₅)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(^2H₅)ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
• Synonyms: 5-(Ethyl-d5)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; Phenobarbitone-d5; Agrypnal-d5; Barbiphenyl-d5; Barbipil-d5; Gardenal-d5; Luminal-d5; Phenobarbital-d5

Database IDs

• CAS Number: 73738-05-3
• PubChem SID: 164232393
• PubChem CID: 12249714

CALCULATED PROPERTIES

• Acid pKa: 8.136713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4053402
• LogD (pH = 7.4): 1.3341205
• Log P: 1.4063301
• Molar Refractivity: 59.7463 cm^3
• Polarizability: 23.17539 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 172-174°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - P316762

This is a controlled substance (depressant). Anticonvulsant; sedative; hypnotic.

REFERENCES

• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1971)
• Chao, M.K.C., et al.: Anal. Profiles Drug Subs., 7, 359 (1971)