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5743-47-5 molecular structure
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pentahydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate

ChemBase ID: 130889
Molecular Formular: C6H20CaO11
Molecular Mass: 308.2944
Monoisotopic Mass: 308.06315244
SMILES and InChIs

SMILES:
C[C@@H](C(=O)O[Ca]OC(=O)[C@H](C)O)O.O.O.O.O.O
Canonical SMILES:
C[C@@H](C(=O)O[Ca]OC(=O)[C@@H](O)C)O.O.O.O.O.O
InChI:
InChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1
InChIKey:
HPVJXNNKHRNBOY-VFGZHDCSSA-L

Cite this record

CBID:130889 http://www.chembase.cn/molecule-130889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentahydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate
IUPAC Traditional name
pentahydrate {[(2S)-2-hydroxypropanoyl]oxy}calcio (2S)-2-hydroxypropanoate
Synonyms
Calcium lactate pentahydrate
L-Lactic acid calcium salt
Calcii lactas pentahydricus
Calcium L-lactate pentahydrate
L-乳酸 钙盐
L-乳酸钙 五水合物
乳酸钙 五水合物
L-乳酸钙五水
L-乳酸钙 五水合物
CAS Number
5743-47-5
EC Number
248-953-3
MDL Number
MFCD00287281
Beilstein Number
4923285
PubChem SID
24893052
162225167
24852703
PubChem CID
16211540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.747701  H Acceptors
H Donor LogD (pH = 5.5) -1.2496 
LogD (pH = 7.4) -1.249602  Log P -1.2496 
Molar Refractivity 35.8244 cm3 Polarizability 17.578901 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% expand Show data source
Grade
Ph Eur expand Show data source
SAJ first grade expand Show data source
Suitability
meets USP testing specifications expand Show data source
Pharmacopeia
testing & handling conforms to Pharmacopeia expand Show data source
Linear Formula
[CH3CH(OH)COO]2Ca · 5H2O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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