• ChemBase ID: 136462
• Molecular Formular: C3H3NaO3
• Molecular Mass: 116.043173
• Monoisotopic Mass: 116.01072738
• SMILES: CC(=[18O])C(=[18O])[18O-].[Na+]
• Canonical SMILES: CC(=[18O])C(=[18O])[18O-].[Na+]
• InChI: InChI=1S/C3H4O3.Na/c1-2(4)3(5)6;/h1H3,(H,5,6);/q;+1/p-1/i4+2,5+2,6+2
• InChIKey: DAEPDZWVDSPTHF-JXCBAZJCSA-M

NAMES AND DATABASE IDS

Names

• Synonyms: Pyruvic acid-18O3 sodium salt; Sodium pyruvate-18O3

Database IDs

• MDL Number: MFCD20257125
• PubChem SID: 162230732
• PubChem CID: 71309830

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.)
• Mass Shift: M+6

Safety Information

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

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 95 atom % 18O
• Mol. Weight: mol wt 116.04 by atom % calculation
• Linear Formula: CH3C(18O)C18O2Na

DETAILS

Sigma Aldrich - 700274

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.