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

• ChemBase ID: 131473
• Molecular Formular: C11H18N2NaO3
• Molecular Mass: 249.26199
• Monoisotopic Mass: 249.12151173
• SMILES: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC.[Na]
• Canonical SMILES: CCCC(C1(CC)C(=O)NC(=O)NC1=O)C.[Na]
• InChI: InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
• InChIKey: UAMVYWFSQGYHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(pentan-2-yl)-1,3-diazinane-2,4,6-trione sodium
• IUPAC Traditional name: pentobarbital sodium
• Synonyms: 5-Ethyl-5-(1-methylbutyl)-2,4,6-trioxohexahydropyrimidine; Nembutal; Pentobarbital sodium salt

Database IDs

• CAS Number: 57-33-0
• EC Number: 200-323-9
• MDL Number: MFCD00070198
• PubChem SID: 162225751; 24898448
• PubChem CID: 16219847

CALCULATED PROPERTIES

• Acid pKa: 8.482022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.892804
• LogD (pH = 7.4): 1.8591163
• Log P: 1.8932513
• Molar Refractivity: 58.0029 cm^3
• Polarizability: 22.809618 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; H2O: soluble

Safety Information

• RTECS: CQ6125000
• 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: 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 II; Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - P3761

Frequently Asked Questions
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Biochem/physiol Actions
Anesthetic; sedative; hypnotic; enhances GABAergic activity.