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1215831-74-5 molecular structure
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sodium 2-oxo(3-13C,2H3)propanoate

ChemBase ID: 177233
Molecular Formular: C3H3NaO3
Molecular Mass: 111.03654484
Monoisotopic Mass: 111.00134308
SMILES and InChIs

SMILES:
C(=O)(C(=O)[O-])[13CH3].[Na+]
Canonical SMILES:
[13CH3]C(=O)C(=O)[O-].[Na+]
InChI:
InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i1+1;
InChIKey:
DAEPDZWVDSPTHF-YTBWXGASSA-M

Cite this record

CBID:177233 http://www.chembase.cn/molecule-177233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-oxo(3-13C,2H3)propanoate
IUPAC Traditional name
sodium 2-oxo(3-13C,2H3)propanoate
Synonyms
2-Oxopropanoic Acid-13C,d3 Sodium Salt
Sodium Pyruvate-13C,d3
Sodium α-Ketopropionate-13C,d3
Pyruvic Acid-13C,d3 Sodium Salt
CAS Number
1215831-74-5
PubChem SID
164233143
PubChem CID
71751909

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P998902 external link Add to cart
PubChem 71751909 external link
Data Source Data ID Price
TRC
P998902 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751909 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9301233  H Acceptors
H Donor LogD (pH = 5.5) -2.4600048 
LogD (pH = 7.4) -3.4164543  Log P 0.06587395 
Molar Refractivity 28.8268 cm3 Polarizability 6.905475 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P998902 external link
Labelled Pyruvic acid (P998900). Intermediate in sugar metabolism and in enzymatic carbohydrate degradation (alcoholic fermentation) where it is converted to acetaldehyde and CO2 by carboxylase. In muscle, Pyruvic acid (derived from glycogen) is reduced t

REFERENCES

REFERENCES

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  • • Wenzel, A., et al.: J. Neurosci., 21, 53 (2001)
  • • Martinez., et al.: Development, 6, 851 (2001)
  • • Nakayama, K., et al.: J. Biochem., 146, 757 (2001)
  • • Tanaka, T., et al.: J. Pharmacol. Sci., 109, 24 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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