nonahydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-magnesacycloheptan-5-yl)acetyl]oxy}magnesio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-magnesacycloheptan-5-yl)acetate

• ChemBase ID: 156521
• Molecular Formular: C12H28Mg3O23
• Molecular Mass: 613.25192
• Monoisotopic Mass: 612.05726226
• SMILES: C1C(=O)O[Mg]OC(=O)C1(CC(=O)O[Mg]OC(=O)CC1(CC(=O)O[Mg]OC1=O)O)O.O.O.O.O.O.O.O.O.O
• Canonical SMILES: O=C(CC1(O)CC(=O)O[Mg]OC1=O)O[Mg]OC(=O)CC1(O)CC(=O)O[Mg]OC1=O.O.O.O.O.O.O.O.O.O
• InChI: InChI=1S/2C6H8O7.3Mg.9H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;;;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;9*1H2/q;;3*+2;;;;;;;;;/p-6
• InChIKey: IYQJAGXFXWIEJE-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: nonahydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-magnesacycloheptan-5-yl)acetyl]oxy}magnesio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-magnesacycloheptan-5-yl)acetate
• IUPAC Traditional name: nonahydrate {[2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-magnesacycloheptan-5-yl)acetyl]oxy}magnesio 2-(5-hydroxy-4,7-dioxo-1,3-dioxa-2-magnesacycloheptan-5-yl)acetate
• Synonyms: Citric acid magnesium salt; Trimagnesium dicitrate nonahydrate; tri-Magnesium dicitrate nonahydrate; Magnesium citrate tribasic nonahydrate; 二柠檬酸三镁 九水合物; 枸橼酸镁 九水合物; 柠檬酸 镁盐; 柠檬酸镁 九水合物

Database IDs

• CAS Number: 153531-96-5
• EC Number: 222-093-9
• MDL Number: MFCD00150455
• Beilstein Number: 6674777
• PubChem SID: 162250658; 24882330; 24882328
• PubChem CID: 53393518

CALCULATED PROPERTIES

• Acid pKa: 11.740292
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.2772
• LogD (pH = 7.4): -4.27722
• Log P: -4.2772
• Molar Refractivity: 65.6822 cm^3
• Polarizability: 34.47288 Å^3
• Polar Surface Area: 198.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.001 M, clear, colorless (hot)
• Absorption Wavelength: λ: 260 nm Amax: 0.02; λ: 280 nm Amax: 0.015
• pH: 6.0-7.5 (25 °C, 0.001 M in H2O)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (KT); ≥98.0% (calc. based on dry substance, KT)
• Grade: for microbiology
• Impurities: insoluble matter, passes filter test
• Cation Traces: Al: ≤50 mg/kg; As: ≤0.1 mg/kg; Ba: ≤5 mg/kg; Bi: ≤10 mg/kg; Ca: ≤1000 mg/kg; Ca: ≤500 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: ≤50 mg/kg; K: ≤50 mg/kg; K: ≤500 mg/kg; Li: ≤5 mg/kg; Mn: ≤20 mg/kg; Mo: ≤5 mg/kg; Na: ≤100 mg/kg; Na: ≤200 mg/kg; Ni: ≤20 mg/kg; Ni: ≤50 mg/kg; Pb: ≤5 mg/kg; Pb: ≤50 mg/kg; Sr: ≤50 mg/kg; Zn: ≤10 mg/kg; Zn: ≤50 mg/kg
• Antion Traces: chloride (Cl-): ≤50 mg/kg; sulfate (SO42-): ≤100 mg/kg; sulfate (SO42-): ≤500 mg/kg
• Loss on Drying: 26.0-27.0% loss on drying, 180 °C, 4 h
• λ: 0.001 M in H2O
• Product Line: BioUltra
• Linear Formula: Mg3(C6H5O7)2 · 9H2O