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142014-11-7 molecular structure
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sodium 2-oxo(1,2,3-13C3)propanoate

ChemBase ID: 136124
Molecular Formular: C3H3NaO3
Molecular Mass: 113.02185451
Monoisotopic Mass: 113.00805275
SMILES and InChIs

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

Cite this record

CBID:136124 http://www.chembase.cn/molecule-136124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 2-oxo(1,2,3-13C3)propanoate
IUPAC Traditional name
sodium 2-oxo(1,2,3-13C3)propanoate
Synonyms
Pyruvic acid-13C3 sodium salt
Sodium pyruvate-13C3
丙酮酸-13C3 钠盐
丙酮酸钠-13C3
CAS Number
142014-11-7
MDL Number
MFCD00084084
PubChem SID
24872594
162230395
PubChem CID
16213477

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16213477 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

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Suitability
S & P tested expand Show data source
Mol. Weight
mol wt 112.99 by atom % calculation expand Show data source
Linear Formula
13CH313CO13CO2Na expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 490717 external link
Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
Sigma Aldrich - 660957 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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