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

• ChemBase编号: 131830
• 分子式: C12H11N2NaO3
• 平均质量: 254.21711
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: sodium 5-ethyl-4,6-dioxo-5-phenyl-1,4,5,6-tetrahydropyrimidin-2-olate
• IUPAC传统名: sodium 5-ethyl-4,6-dioxo-5-phenyl-1H-pyrimidin-2-olate
• 别名: 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

登记号

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

理论计算性质

• Acid pKa: 6.590763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7399594
• LogD (pH = 7.4): 0.90278196
• Log P: 1.7738309
• 摩尔折射率: 70.6183 cm^3
• 极化性: 23.020752 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: ethanol: soluble100 mg/mL; H2O: soluble1 g/mL

安全信息

• RTECS编号: CQ7000000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-40-43
• 安全公开号: 22-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H317-H351
• GHS警示性声明: P280-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 毒品管制信息: 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

产品相关信息

• 纯度: ≥95.0% (NT)
• 干燥失重: 2-5% loss on drying
• Empirical Formula (Hill Notation): C12H11N2NaO3

详细说明

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