trilithium(1+) ion 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase编号: 107967
• 分子式: C6H5Li3O7
• 平均质量: 209.9227
• 单一同位素质量: 210.05154115
• SMILES: [Li+].[Li+].[Li+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Li+].[Li+].[Li+]
• InChI: InChI=1S/C6H8O7.3Li/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3
• InChIKey: WJSIUCDMWSDDCE-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: trilithium(1+) ion 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC传统名: triLithoTab citrate; trilithium(1+) ion citrate
• 别名: Citric acid trilithium salt solution; Trilithium citrate solution; Lithium citrate tribasic solution; LITHIUM CITRATE; Trilithium citrate; trilithium 2-hydroxypropane-1,2,3-tricarboxylate

登记号

• CAS号: 6680-58-6; 919-16-4
• MDL号: MFCD00012461
• PubChem SID: 162094123
• PubChem CID: 13520
• CHEMBL: 1201170
• Chemspider ID: 12932
• 维基百科标题: Lithium_citrate

理论计算性质

• Acid pKa: 3.0479515
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• 摩尔折射率: 68.1352 cm^3
• 极化性: 14.119506 Å^3
• 极化表面积: 140.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Odorless white powder
• 熔点: decomposes at 105 °C
• 闪点: N/A
• 密度: 1.12 g/mL at 20 °C
• 紫外吸收波长: λ: 260 nm Amax: 0.040; λ: 280 nm Amax: 0.016
• pH值: 8.0-9.5 (25 °C, 1.5 M in H2O)

安全信息

• RTECS编号: TZ8616000
• 德国WGK号: nwg
• 危险公开号: R22 R36 R37 R38
• 主要危害: Toxic
• 个人保护装置: Eyeshields, Gloves

产品相关信息

• 纯度: 99%
• 浓度: 1.5 M in H2O
• 杂质: insoluble matter, passes filter test
• 痕量阳离子: Al: ≤1 mg/kg; As: ≤0.1 mg/kg; Ba: ≤1 mg/kg; Bi: ≤1 mg/kg; Ca: ≤5 mg/kg; Cd: ≤1 mg/kg; Co: ≤1 mg/kg; Cr: ≤1 mg/kg; Cu: ≤1 mg/kg; Fe: ≤1 mg/kg; K: ≤20 mg/kg; Mg: ≤1 mg/kg; Mn: ≤1 mg/kg; Mo: ≤1 mg/kg; Na: ≤20 mg/kg; Ni: ≤1 mg/kg; Pb: ≤1 mg/kg; Sr: ≤1 mg/kg; Zn: ≤1 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• λ: 1.5 M in H2O
• 产品线: BioUltra
• Empirical Formula (Hill Notation): C6H5Li3O7

详细说明

MP Biomedicals - 05205626

MP Biomedicals Rare Chemical collection