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51828-93-4 molecular structure
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calcium 2-oxo-3-phenylpropanoate

ChemBase ID: 796988
Molecular Formular: C9H7CaO3+
Molecular Mass: 203.22808
Monoisotopic Mass: 203.00211006
SMILES and InChIs

SMILES:
C(=O)(C(=O)Cc1ccccc1)[O-].[Ca+2]
Canonical SMILES:
O=C(C(=O)[O-])Cc1ccccc1.[Ca+2]
InChI:
InChI=1S/C9H8O3.Ca/c10-8(9(11)12)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,11,12);/q;+2/p-1
InChIKey:
HWJVDRINZHMJEI-UHFFFAOYSA-M

Cite this record

CBID:796988 http://www.chembase.cn/molecule-796988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium 2-oxo-3-phenylpropanoate
IUPAC Traditional name
calcium β-phenylpyruvate
Synonyms
CalciuM 2-oxo-3-phenylpropanoate
CAS Number
51828-93-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5253 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5253 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3328593  H Acceptors
H Donor LogD (pH = 5.5) -0.25144005 
LogD (pH = 7.4) -1.5187234  Log P 1.9002137 
Molar Refractivity 53.5487 cm3 Polarizability 16.343424 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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