sodium 4,6-dioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate

• ChemBase ID: 131131
• Molecular Formular: C12H17N2NaO3
• Molecular Mass: 260.26475
• Monoisotopic Mass: 260.1136867
• SMILES: CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC=C.[Na+]
• Canonical SMILES: CCCC(C1(CC=C)C(=O)NC(=NC1=O)[O-])C.[Na+]
• InChI: InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
• InChIKey: AXXJTNXVUHVOJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4,6-dioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1,4,5,6-tetrahydropyrimidin-2-olate
• IUPAC Traditional name: sodium 4,6-dioxo-5-(pentan-2-yl)-5-(prop-2-en-1-yl)-1H-pyrimidin-2-olate
• Synonyms: Secobarbital sodium salt; 5-烯丙基-5-(1-甲基丁基)巴比妥酸 钠-钾盐; 西康乐 钠-钾盐; 速可眠 钠-钾盐; 司可巴比妥 钠盐

Database IDs

• CAS Number: 309-43-3
• EC Number: 206-218-4
• MDL Number: MFCD00069849
• PubChem SID: 24899475; 162225409
• PubChem CID: 23677179

CALCULATED PROPERTIES

• Acid pKa: 6.847738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3822632
• LogD (pH = 7.4): 1.7421924
• Log P: 2.4013326
• Molar Refractivity: 73.52 cm^3
• Polarizability: 24.23646 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohol: soluble; H2O: soluble

Safety Information

• RTECS: CP9800000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 63-23/24/25
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H361
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Drug Control: USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - S1378

Biochem/physiol Actions
Sedative; hypnotic.