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51828-93-4 molecular structure
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[(2-oxo-3-phenylpropanoyl)oxy]calcio 2-oxo-3-phenylpropanoate

ChemBase ID: 156247
Molecular Formular: C18H14CaO6
Molecular Mass: 366.37816
Monoisotopic Mass: 366.04162915
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(=O)C(=O)O[Ca]OC(=O)C(=O)Cc1ccccc1
Canonical SMILES:
O=C(C(=O)Cc1ccccc1)O[Ca]OC(=O)C(=O)Cc1ccccc1
InChI:
InChI=1S/2C9H8O3.Ca/c2*10-8(9(11)12)6-7-4-2-1-3-5-7;/h2*1-5H,6H2,(H,11,12);/q;;+2/p-2
InChIKey:
BKMMOJVSLBZNTK-UHFFFAOYSA-L

Cite this record

CBID:156247 http://www.chembase.cn/molecule-156247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-oxo-3-phenylpropanoyl)oxy]calcio 2-oxo-3-phenylpropanoate
IUPAC Traditional name
[(2-oxo-3-phenylpropanoyl)oxy]calcio 2-oxo-3-phenylpropanoate
Synonyms
Phenylpyruvic acid calcium salt
Calcium phenylpyruvate
苯丙酮酸 钙盐
苯基丙酮酸钙
CAS Number
51828-93-4
EC Number
257-455-5
MDL Number
MFCD00037200
PubChem SID
162250385
24887273
PubChem CID
4644093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78195 external link Add to cart Please log in.
Data Source Data ID
PubChem 4644093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.490731  H Acceptors
H Donor LogD (pH = 5.5) 5.4256 
LogD (pH = 7.4) 5.4255967  Log P 5.4256 
Molar Refractivity 83.568 cm3 Polarizability 35.33892 Å3
Polar Surface Area 86.74 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (dry substance, NT) expand Show data source
Grade
purum expand Show data source
Impurities
≤6% water expand Show data source
Linear Formula
(C6H5CH2COCOO)2Ca expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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