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

• ChemBase ID: 156410
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1ccc(cc1)C1(C(=O)NC(=O)NC1=O)CC
• 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-ethyl-5-(^2H₅)phenyl-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-ethyl-5-(^2H₅)phenyl-1,3-diazinane-2,4,6-trione
• Synonyms: Phenobarbital-d5 solution; 5-Ethyl-5-(phenyl-d5)barbituric acid solution; Phenobarbital-phenyl-d5 solution; 苯巴比妥-d5 溶液; 5-乙基-5-(苯基-d)巴比妥酸 溶液; 苯巴比妥-苯基-d5 溶液

Database IDs

• MDL Number: MFCD00673305
• PubChem SID: 24882054; 162250548
• PubChem CID: 16217597

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: 23.196741 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301 + H311 + H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Concentration: 1 mg/mL in methanol
• Grade: drug standard
• Isotopic Purity: 99 atom % D