sodium 5-(butan-2-yl)-5-ethyl-6-oxo-2-sulfanylidene-1,2,5,6-tetrahydropyrimidin-4-olate

• ChemBase编号: 153556
• 分子式: C10H15N2NaO2S
• 平均质量: 250.29307
• 单一同位素质量: 250.07519301
• SMILES: CCC(C)C1(C(=O)NC(=S)N=C1[O-])CC.[Na+]
• Canonical SMILES: CCC(C1(CC)C(=O)NC(=S)N=C1[O-])C.[Na+]
• InChI: InChI=1S/C10H16N2O2S.Na/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14;/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15);/q;+1/p-1
• InChIKey: SLZHLQUFNFXTHB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 5-(butan-2-yl)-5-ethyl-6-oxo-2-sulfanylidene-1,2,5,6-tetrahydropyrimidin-4-olate
• IUPAC传统名: sodium 5-ethyl-6-oxo-5-(sec-butyl)-2-sulfanylidene-1H-pyrimidin-4-olate
• 别名: Thiobutabarbital sodium salt hydrate; Inactin® hydrate

登记号

• EC号: 213-425-3
• MDL号: MFCD00214068
• PubChem SID: 162247695; 24899957
• PubChem CID: 23702153

理论计算性质

• Acid pKa: 6.445769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6594312
• LogD (pH = 7.4): 1.6882112
• Log P: 2.706053
• 摩尔折射率: 72.2648 cm^3
• 极化性: 24.142736 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble (storage of solutions for more than 8 hours at 4°C is not recommended.)
• 外观: light yellow powder

安全信息

• RTECS编号: CQ2278000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: USDEA Schedule III; regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C10H15N2NaO2S · xH2O

详细说明

Sigma Aldrich - T133

Biochem/physiol Actions
Inactin is a long-lasting rodent anesthetic with minimal effects on cardiovascular tone and renal output.
法律信息
Inactin is a registered trademark of Research Biochemicals International