5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione sodium

• ChemBase ID: 130671
• Molecular Formular: C11H18N2NaO3
• Molecular Mass: 249.26199
• Monoisotopic Mass: 249.12151173
• SMILES: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C.[Na]
• Canonical SMILES: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O.[Na]
• InChI: InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: CGIPTVARALDUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(3-methylbutyl)-1,3-diazinane-2,4,6-trione sodium
• IUPAC Traditional name: talamo sodium
• Synonyms: Amobarbital sodium salt solution; 异戊巴比妥 钠盐 溶液

Database IDs

• EC Number: 200-659-6
• MDL Number: MFCD00083230
• PubChem SID: 24891236; 162224949
• PubChem CID: 16218910

CALCULATED PROPERTIES

• Polarizability: 22.809618 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.484748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8928068
• LogD (pH = 7.4): 1.8593216
• Log P: 1.8932513
• Molar Refractivity: 58.0029 cm^3

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

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: 7-16-36/37-45
• 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
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Drug Control: Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschlandregulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Concentration: 1.0 mg/mL±5% in methanol
• Grade: drug standard