Sodium pyruvate-1-¹³C - ≥99 atom%,≥98% , CAS No.87976-71-4

CAS: 87976-71-4 Cat. No.: S345696 Molecular Weight: 111.04 EC Number: 102-980-6

GRADE & PURITY ≥99 atom%,≥98%

Synonyms

sodium;2-oxo(113C)propanoate | Pyruvic acid-13C-2 (sodium) | Sodium pyruvate-1-13C | DTXSID40635577 | Sodium 2-oxo(1-~13~C)propanoate | J-005036 | AKOS015913330 | Sodium pyruvate-1-13C, 99 atom % 13C | Sodium pyruvate-3-13C | SCHEMBL1333219 | HY-Y0781S3 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Application

Sodium pyruvate-1-13C results in sensitivity gains that allow disease tracking and interrogation of cellular metabolism by magnetic resonance. Intravenous administration of hyperpolarized [13C]pyruvate enables real-time detection of metabolism by magnetic resonance spectroscopic imaging (MRSI). It is used as a precursor in estimating many volatile organic compounds for use in studying terrestrial biosphere.

Specifications

Synonyms

sodium;2-oxo(113C)propanoate | Pyruvic acid-13C-2 (sodium) | Sodium pyruvate-1-13C | DTXSID40635577 | Sodium 2-oxo(1-~13~C)propanoate | J-005036 | AKOS015913330 | Sodium pyruvate-1-13C, 99 atom % 13C | Sodium pyruvate-3-13C | SCHEMBL1333219 | HY-Y0781S3 |

Specifications & Purity

≥99 atom%, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99 atom%, ≥98%

Names and Identifiers

• Pubchem Sid: 504769645
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769645
• Canonical Smiles: CC(=O)C(=O)[O-].[Na+]
• IUPAC Name: sodium;2-oxo(113C)propanoate
• InChIKey: DAEPDZWVDSPTHF-FJUFCODESA-M
• INCHI: 1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i3+1
• Isomeric SMILES: CC(=O)[13C](=O)[O-].[Na+]
• Molecular Weight: 111.04
• Reaxy-Rn: 6449778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6449778&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Alpha-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Alpha-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-keto acids and derivatives
• Alternative Parents: Ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-keto acid - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic salt - Organic sodium salt - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): >300° C
• Molecular Weight: 111.040 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 111.001 Da
• Monoisotopic Mass: 111.001 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 88.200
• Isotope Atom Count: 1
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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