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5743-47-5 molecular structure
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calcium (1S)-1-carboxyethan-1-olate (2S)-2-hydroxypropanoate pentahydrate

ChemBase ID: 104004
Molecular Formular: C6H20CaO11
Molecular Mass: 308.2944
Monoisotopic Mass: 308.06315244
SMILES and InChIs

SMILES:
O.O.O.O.O.C[C@H](O)C(=O)[O-].OC(=O)[C@H](C)[O-].[Ca+2]
Canonical SMILES:
C[C@@H](C(=O)[O-])O.[O-][C@H](C(=O)O)C.O.O.O.O.O.[Ca+2]
InChI:
InChI=1S/C3H6O3.C3H5O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2,4H,1H3,(H,5,6);2H,1H3,(H,5,6);;5*1H2/q;-1;+2;;;;;/p-1/t2*2-;;;;;;/m00....../s1
InChIKey:
JFZLQNIIJXSGLH-VFGZHDCSSA-M

Cite this record

CBID:104004 http://www.chembase.cn/molecule-104004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium (1S)-1-carboxyethan-1-olate (2S)-2-hydroxypropanoate pentahydrate
IUPAC Traditional name
calcium (1S)-1-carboxyethanolate L-lactate pentahydrate
Synonyms
Calcium lactate pentahydrate
L-LACTIC ACID
CAS Number
5743-47-5
PubChem SID
162091387
PubChem CID
71299698

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153931 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299698 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7849424  H Acceptors
H Donor LogD (pH = 5.5) -2.1885695 
LogD (pH = 7.4) -3.7410624  Log P -0.4718295 
Molar Refractivity 29.6769 cm3 Polarizability 7.4274864 Å3
Polar Surface Area 60.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-100°C expand Show data source
Storage Condition
2-8°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
Purity
≥95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153931 external link
Calcium Salt Pentahydrate Purity ≥95%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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