sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate

• ChemBase ID: 131830
• Molecular Formular: C12H11N2NaO3
• Molecular Mass: 254.21711
• Monoisotopic Mass: 254.0667365
• SMILES: CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1.[Na+]
• Canonical SMILES: CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1.[Na+]
• InChI: InChI=1S/C12H12N2O3.Na/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);/q;+1/p-1
• InChIKey: WRLGYAWRGXKSKG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate
• IUPAC Traditional name: sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
• Synonyms: 5-Ethyl-5-phenyl-2,4,6-trioxohexahydropyrimidine sodium salt; 5-Ethyl-5-phenylbarbituric acid sodium salt; Luminal sodium salt; Sodium 5-ethyl-5-phenylbarbiturate; Phenobarbital sodium salt

Database IDs

• CAS Number: 57-30-7
• EC Number: 200-322-3
• MDL Number: MFCD00036211
• Beilstein Number: 3802044
• PubChem SID: 162226107; 24898608
• PubChem CID: 23674889

CALCULATED PROPERTIES

• Acid pKa: 6.590763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7399594
• LogD (pH = 7.4): 0.90278196
• Log P: 1.7738309
• Molar Refractivity: 70.6183 cm^3
• Polarizability: 23.020752 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble100 mg/mL; H2O: soluble1 g/mL

Safety Information

• RTECS: CQ7000000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-40-43
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H351
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: regulated under CDSA - not available from Sigma-Aldrich Canada; USDEA Schedule IV; Home Office Schedule 3; psychotrope; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

Product Information

• Purity: ≥95.0% (NT)
• Loss on Drying: 2-5% loss on drying
• Empirical Formula (Hill Notation): C12H11N2NaO3

DETAILS

Sigma Aldrich - P5178

Biochem/physiol Actions
Sedative; hypnotic; anticonvulsant; enhances GABAergic activity.

Sigma Aldrich - 04712

Biochem/physiol Actions
Sedative; hypnotic; anticonvulsant; enhances GABAergic activity.
Other Notes
Sales restrictions may apply