potassium 3,4-dicarboxy-3-hydroxybutanoate

• ChemBase编号: 153654
• 分子式: C6H7KO7
• 平均质量: 230.21388
• 单一同位素质量: 229.98288424
• SMILES: C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O.[K+]
• Canonical SMILES: [O-]C(=O)CC(C(=O)O)(CC(=O)O)O.[K+]
• InChI: InChI=1S/C6H8O7.K/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;+1/p-1
• InChIKey: WKZJASQVARUVAW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 3,4-dicarboxy-3-hydroxybutanoate
• IUPAC传统名: potassium 3,4-dicarboxy-3-hydroxybutanoate
• 别名: 柠檬酸 单钾盐; 柠檬酸二氢钾; 柠檬酸一钾; Citric acid monopotassium salt; Potassium dihydrogen citrate; Potassium citrate monobasic

登记号

• CAS号: 866-83-1
• EC号: 212-753-4
• MDL号: MFCD00036472
• Beilstein号: 4772973
• PubChem SID: 162247793; 24881809; 24881810
• PubChem CID: 23678371

理论计算性质

• Acid pKa: 3.0479515
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• 摩尔折射率: 46.461 cm^3
• 极化性: 14.359511 Å^3
• 极化表面积: 134.96 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

• 溶解度: H2O: soluble0.5 M at 20 °C, clear, colorless
• pH值: 3.0-4.5 (25 °C, 0.5 M in H2O)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (NT); ≥99.0% (dried material, NT)
• 级别: purum p.a.
• 杂质: insoluble matter, passes filter test
• 痕量阳离子: Al: ≤5 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Ca: ≤50 mg/kg; Cd: ≤5 mg/kg; Cd: ≤50 mg/kg; Co: ≤5 mg/kg; Co: ≤50 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Cu: ≤50 mg/kg; Fe: ≤5 mg/kg; Fe: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤10 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤500 mg/kg; Ni: ≤5 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg; Zn: ≤50 mg/kg
• 痕量阴离子: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤50 mg/kg
• 干燥失重: ≤1% loss on drying, 110 °C
• 产品线: BioUltra
• abs.: absorption0.5M/253 nm, H2O cut-off
• 线性分子式: KH2C6H5O7