sodium 2-oxo(3-13C)propanoate

• ChemBase ID: 135591
• Molecular Formular: C3H3NaO3
• Molecular Mass: 111.03654484
• Monoisotopic Mass: 111.00134308
• SMILES: [13CH3]C(=O)C(=O)[O-].[Na+]
• Canonical SMILES: [13CH3]C(=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
• InChIKey: DAEPDZWVDSPTHF-YTBWXGASSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 124052-04-6
• MDL Number: MFCD04118228; MFCD00084081
• PubChem SID: 162229865; 24872596
• PubChem CID: 23681215

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+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: -20°C; 2-8°C

Product Information

• Purity: 98% (CP); 99% (CP)
• Isotopic Purity: 50-60 atom % D; 99 atom % 13C
• Suitability: S & P tested
• Mol. Weight: mol wt 111.03 by atom % calculation; mol wt 112.54 by atom % calculation
• Linear Formula: 13CD3COCO2Na; 13CH3COCO2Na

DETAILS

Sigma Aldrich - 490733

Packaging
250 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 - 608483

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.

Sigma Aldrich - 752711

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.