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62-54-4 molecular structure
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calcium diacetate

ChemBase ID: 143
Molecular Formular: C4H6CaO4
Molecular Mass: 158.16604
Monoisotopic Mass: 157.98919965
SMILES and InChIs

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

Cite this record

CBID:143 http://www.chembase.cn/molecule-143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium diacetate
IUPAC Traditional name
calcium diacetate
calcium(2+) bis(acetate ion)
Brand Name
Calac
Niacet calcium acetate tech
PhosLo
PhosLo Gelcaps
Sorbo-calcian
Sorbo-calcion
Teltozan
Synonyms
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
Acetate of lime
Calcium ethanoate
CALCIUM ACETATE ULTRA PURE
Calcium acetate hydrate, Puratronic®
Calcium acetate hydrate
乙酸钙水合物, Puratronic®
乙酸钙水合物
CAS Number
62-54-4
114460-21-8
EC Number
200-540-9
MDL Number
MFCD00012448
Beilstein Number
3692527
Merck Index
141646
PubChem SID
46507985
160963606
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

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.54344  H Acceptors
H Donor LogD (pH = 5.5) -1.2242727 
LogD (pH = 7.4) -2.9968748  Log P -0.22334571 
Molar Refractivity 23.4808 cm3 Polarizability 4.912116 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.24  LOG S -0.03 
Solubility (Water) 1.47e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
37.4 g/100 mL (0 °C)
34.7 g/100 mL (20 °C)
29.7 g/100 mL (100 °C) in water
expand Show data source
slightly soluble in methanol
insoluble in acetone, ethanol and benzene
expand Show data source
Apperance
Powder expand Show data source
White solid
hygroscopic
expand Show data source
Melting Point
160 °C (decomposition to acetone) expand Show data source
dec. expand Show data source
decomposes prior to melting expand Show data source
Auto Ignition Point
680 - 730 °C expand Show data source
Density
1.5 expand Show data source
1.5 g/ml expand Show data source
1.509 g/cm3 expand Show data source
ca. 1.5 g/cm3 at 20 °C expand Show data source
Refractive Index
1.55 expand Show data source
Vapor Pressure
Not available. Probably does not form a vapor. expand Show data source
pKa
6.3-9.6 expand Show data source
Odor
slight acetic acid odor expand Show data source
Storage Condition
Room Temperature (15-30°C), Desiccate expand Show data source
Storage Warning
Hygroscopic expand Show data source
RTECS
AF7525000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Safety Statements
R expand Show data source
TSCA Listed
expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
LD50
4280 mg/kg (oral, rat) expand Show data source
Purity
97% expand Show data source
99% expand Show data source
99.9965% (metals basis) expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia MP Biomedicals MP Biomedicals
DrugBank - DB00258 external link
Item Information
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
MP Biomedicals - 02193820 external link
Ultra Pure Reagent
Purity: 99%
MP Biomedicals - 05201796 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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