sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate

• ChemBase ID: 130788
• Molecular Formular: C8H11N2NaO3
• Molecular Mass: 206.17431
• Monoisotopic Mass: 206.0667365
• SMILES: CCC1(C(=O)NC(=NC1=O)[O-])CC.[Na+]
• Canonical SMILES: CCC1(CC)C(=O)NC(=NC1=O)[O-].[Na+]
• InChI: InChI=1S/C8H12N2O3.Na/c1-3-8(4-2)5(11)9-7(13)10-6(8)12;/h3-4H2,1-2H3,(H2,9,10,11,12,13);/q;+1/p-1
• InChIKey: RGHFKWPGWBFQLN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate
• IUPAC Traditional name: sodium 5,5-diethyl-4,6-dioxo-3H-pyrimidin-2-olate; sodium 5,5-diethyl-4,6-dioxo-1H-pyrimidin-2-olate
• Synonyms: 5,5-Diethylbarbituric acid sodium salt; Barbitone; Sodium barbital; Veronal sodium salt; Sodium 5,5-diethyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-olate; Sodium 5,5-diethylbarbiturate; 5,5-二乙基巴比土酸 钠盐; 佛罗拿 钠盐; 巴比妥; 巴比妥钠; 5,5-二乙基巴比土酸钠盐

Database IDs

• CAS Number: 144-02-5
• EC Number: 205-613-9
• MDL Number: MFCD00036203
• Beilstein Number: 3921202
• PubChem SID: 24859207; 24891520; 162225066
• PubChem CID: 23681217

CALCULATED PROPERTIES

• Acid pKa: 3.3246024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0748937
• LogD (pH = 7.4): -2.3361785
• Log P: 1.0845957
• Molar Refractivity: 55.1243 cm^3
• Polarizability: 17.181433 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless; H2O: soluble0.5 M at 20 °C, clear, colorless
• pH: 9.0-10.5 (25 °C, 0.5 M in H2O)

Safety Information

• RTECS: CQ3850000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 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: ≥98.0%; ≥99.0% (NT); ≥99.5% (NT); 95+%
• Grade: puriss. p.a.; purum; SAJ special grade
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤10 mg/kg; Ca: ≤20 mg/kg; Ca: ≤30 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤500 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• Product Line: BioUltra
• abs.: absorption0.5M/290 nm, H2O cut-off
• Empirical Formula (Hill Notation): C8H11N2NaO3

DETAILS

Sigma Aldrich - 31999

Biochem/physiol Actions
Sedative/hypnotic
Other Notes
Buffer component for the separation of serum proteins by cellulose acetate electrophoresis1
Sales restrictions may apply

Sigma Aldrich - 32002

Biochem/physiol Actions
Sedative/hypnotic
Other Notes
Sales restrictions may apply

Sigma Aldrich - B0500

Biochem/physiol Actions
镇静/催眠

Sigma Aldrich - 32001

Biochem/physiol Actions
Sedative/hypnotic
Other Notes
Sales restrictions may apply

Sigma Aldrich - 03-0070

Biochem/physiol Actions
Sedative/hypnotic