sodium 2-oxo(2,3-13C2)propanoate

• ChemBase ID: 148499
• Molecular Formular: C3H3NaO3
• Molecular Mass: 112.02919968
• Monoisotopic Mass: 112.00469791
• SMILES: [13CH3][13C](=O)C(=O)[O-].[Na+]
• Canonical SMILES: [13CH3][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/i1+1,2+1
• InChIKey: DAEPDZWVDSPTHF-AWQJXPNKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo(2,3-^1^3C₂)propanoate
• IUPAC Traditional name: sodium 2-oxo(2,3-^1^3C₂)propanoate
• Synonyms: Pyruvic acid-2,3-13C2 sodium salt; Sodium pyruvate-2,3-13C2; 丙酮酸-2,3-13C2 钠盐; 丙酮酸钠-2,3-13C2

Database IDs

• CAS Number: 89196-78-1
• MDL Number: MFCD00084083
• PubChem SID: 162242674; 24871973
• PubChem CID: 16213269

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 (lit.)(lit.)
• Mass Shift: M+2

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 112.01 by atom % calculation
• Linear Formula: 13CH313COCO2Na

DETAILS

Sigma Aldrich - 486191

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.