calcium diacetate

• ChemBase ID: 143
• Molecular Formular: C4H6CaO4
• Molecular Mass: 158.16604
• Monoisotopic Mass: 157.98919965
• SMILES: [Ca+2].[O-]C(=O)C.[O-]C(=O)C
• Canonical SMILES: [O-]C(=O)C.[O-]C(=O)C.[Ca+2]
• InChI: InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
• InChIKey: VSGNNIFQASZAOI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium diacetate
• IUPAC Traditional name: calcium(2+) bis(acetate ion); calcium diacetate
• Brand Name: Calac; Niacet calcium acetate tech; PhosLo; PhosLo Gelcaps; Sorbo-calcian; Sorbo-calcion; Teltozan
• Synonyms: Calcium acetate hydrate; Calcium acetate hydrate, Puratronic®; Acetic acid, calcium salt; Brown acetate; Brown acetate of lime; Calcium acetate hydrate; Calcium acetate monohydrate; Calcium diacetate; Gray acetate; Gray acetate of lime; Grey acetate; Lime acetate; Lime pyrolignite; Procalamine; Pyrolignite of lime; Vinegar salts; Calcium Acetate; CALCIUM ACETATE ULTRA PURE; Acetate of lime; Calcium ethanoate; 乙酸钙水合物; 乙酸钙水合物, Puratronic®

Database IDs

• CAS Number: 62-54-4; 114460-21-8
• EC Number: 200-540-9
• MDL Number: MFCD00012448
• Beilstein Number: 3692527
• Merck Index: 141646
• PubChem SID: 160963606; 46507985
• PubChem CID: 6116
• CHEBI ID: 3310
• ATC CODE: A12AA12
• CHEMBL: 1200800
• Chemspider ID: 5890
• DrugBank ID: DB00258
• Unique Ingredient Identifier: Y882YXF34X
• Wikipedia Title: Calcium_acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 23.4808 cm^3
• Polarizability: 4.912116 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.24
• LOG S: -0.03
• Solubility (Water): 1.47e+02 g/l

PROPERTIES

Physical Property

• Solubility: 37.4 g/100 mL (0 °C) ; 34.7 g/100 mL (20 °C) ; 29.7 g/100 mL (100 °C) in water; slightly soluble in methanol ; insoluble in acetone, ethanol and benzene
• Apperance: Powder; White solid ; hygroscopic
• Melting Point: 160 °C (decomposition to acetone); dec.; decomposes prior to melting
• Auto Ignition Point: 680 - 730 °C
• Density: 1.5; 1.5 g/ml; 1.509 g/cm^3; ca. 1.5 g/cm^3 at 20 °C
• Refractive Index: 1.55
• Vapor Pressure: Not available. Probably does not form a vapor.
• pKa: 6.3-9.6
• Odor: slight acetic acid odor

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic
• RTECS: AF7525000
• Safety Statements: R
• TSCA Listed: 是
• NFPA704:
  

  1

  1

  0
• LD50: 4280 mg/kg (oral, rat)

Product Information

• Purity: 97%; 99%; 99.9965% (metals basis)

DETAILS

MP Biomedicals - 02193820

Ultra Pure Reagent
Purity: 99%

MP Biomedicals - 05201796

MP Biomedicals Rare Chemical collection

DrugBank - DB00258

• Drug Groups: approved
• Description: The chemical compound calcium acetate is the calcium salt of acetic acid. An older name is acetate of lime. The anhydrous form is very hygroscopic, therefore the monohydrate is the common form. [Wikipedia]
• Indication: Calcium acetate is one of a number of calcium salts used to treat hyperphosphatemia (too much phosphate in the blood) in patients with kidney disease.
• Pharmacology: Patients with advanced renal insufficiency (creatinine clearance less than 30 ml/min) exhibit phosphate retention and some degree of hyperphosphatemia. The retention of phosphate plays a pivotal role in causing secondary hyperparathyroidism associated with osteodystrophy, and soft-tissue calcification. The mechanism by which phosphate retention leads to hyperparathyroidism is not clearly delineated. Therapeutic efforts directed toward the control of hyperphosphatemia include reduction in the dietary intake of phosphate, inhibition of absorption of phosphate in the intestine with phosphate binders, and removal of phosphate from the body by more efficient methods of dialysis. The rate of removal of phosphate by dietary manipulation or by dialysis is insufficient. Dialysis patients absorb 40% to 80% of dietary phosphorus. Therefore, the fraction of dietary phosphate absorbed from the diet needs to be reduced by using phosphate binders in most renal failure patients on maintenance dialysis. Calcium acetate when taken with meals combines with dietary phosphate to form insoluble calcium phosphate which is excreted in the feces. Maintenance of serum phosphorus below 6.0 mg/dl is generally considered as a clinically acceptable outcome of treatment with phosphate binders. Calcium acetate is highly soluble at neutral pH, making the calcium readily available for binding to phosphate in the proximal small intestine.
• Toxicity: Oral, rat: LD₅₀ = 4280 mg/kg. Symptoms of overdose include mild hypercalcemia (constipation; loss of appetite; nausea and vomiting), and severe hypercalcemia (confusion; full or partial loss of consciousness; incoherent speech).
• Affected Organisms: Humans and other mammals
• Absorption: 40% is absorbed in the fasting state and approximately 30% is absorbed in the nonfasting state following oral administration.
• Elimination: Calcium acetate when taken with meals, combines with dietary phosphate to form insoluble calcium phosphate which is excreted in the feces.
• External Links: Wikipedia; Drugs.com