disodium 5-ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione sodium carbonate

• ChemBase ID: 131082
• Molecular Formular: C12H18N2Na3O5S
• Molecular Mass: 371.31603
• Monoisotopic Mass: 371.06295053
• SMILES: CCCC(C)C1(C(=O)NC(=S)NC1=O)CC.C(=O)([O-])[O-].[Na].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[O-].CCCC(C1(CC)C(=O)NC(=S)NC1=O)C.[Na].[Na+].[Na+]
• InChI: InChI=1S/C11H18N2O2S.CH2O3.3Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;2-1(3)4;;;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);(H2,2,3,4);;;/q;;;2*+1/p-2
• InChIKey: GWTWYKYQEUEBPF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione sodium carbonate
• IUPAC Traditional name: disodium thiopental sodium carbonate
• Synonyms: 5-Ethyl-5-(1-methylbutyl)-2-thiobarbituric acid; Pentothal; (±)-Thiopental sodium salt sodium carbonate mixture

Database IDs

• CAS Number: 71-73-8
• EC Number: 200-763-1
• PubChem SID: 24900339; 162225360
• PubChem CID: 71308385

CALCULATED PROPERTIES

• Acid pKa: 7.2006354
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7746518
• LogD (pH = 7.4): 2.3787088
• Log P: 2.7831209
• Molar Refractivity: 65.9938 cm^3
• Polarizability: 26.123722 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; H2O: >10 mg/mL

Safety Information

• RTECS: CQ6475000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: USDEA Schedule III; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - T6023

Biochem/physiol Actions
Intravenous anesthetic