sodium 2-oxo(2-13C)propanoate

• ChemBase ID: 135999
• Molecular Formular: C3H3NaO3
• Molecular Mass: 111.03654484
• Monoisotopic Mass: 111.00134308
• SMILES: C[13C](=O)C(=O)[O-].[Na+]
• Canonical SMILES: C[13C](=O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i2+1
• InChIKey: DAEPDZWVDSPTHF-CGOMOMTCSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo(2-^1^3C)propanoate
• IUPAC Traditional name: sodium 2-oxo(2-^1^3C)propanoate
• Synonyms: Pyruvic acid-2-13C,3,3,3-d3 sodium salt; Sodium pyruvate-2-13C, 3,3,3-d3; Pyruvic acid-2-13C sodium salt; Sodium pyruvate-2-13C; 2-Oxopropanoic Acid-2-13C, Sodium Salt; Sodium Pyruvate-2-13C; Sodium α-Ketopropionate-2-13C; Pyruvic Acid-2-13C Sodium Salt; 丙酮酸-2-13C,3,3,3-d3 钠盐; 丙酮酸钠-2-13C, 3,3,3-d3; 丙酮酸-2-13C 钠盐; 丙酮酸钠-2-13C

Database IDs

• CAS Number: 87976-70-3
• MDL Number: MFCD12546021; MFCD00084080
• PubChem SID: 162230270; 24872595
• PubChem CID: 16213478

CALCULATED PROPERTIES

• Acid pKa: 2.9301233
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4600048
• LogD (pH = 7.4): -3.4164543
• Log P: 0.06587395
• Molar Refractivity: 28.8268 cm^3
• Polarizability: 6.905475 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; >300 °C(lit.)
• Mass Shift: M+1; M+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 111.03 by atom % calculation; mol wt 113.96 by atom % calculation
• Linear Formula: CD313COCO2Na; CH313COCO2Na

DETAILS

Sigma Aldrich - 490725

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 - 702242

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.

Toronto Research Chemicals - P998903

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

• 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)