disodium (2,3-13C2)but-2-enedioate

• ChemBase ID: 148859
• Molecular Formular: C4H2Na2O4
• Molecular Mass: 162.02112968
• Monoisotopic Mass: 161.98155678
• SMILES: [13CH](=[13CH]\C(=O)[O-])/C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)/[13CH]=[13CH]/C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/i1+1,2+1
• InChIKey: MSJMDZAOKORVFC-BQTCFENJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2,3-^1^3C₂)but-2-enedioate
• IUPAC Traditional name: disodium (2,3-^1^3C₂)but-2-enedioate
• Synonyms: Fumaric acid-2,3-13C2 disodium salt; Sodium fumarate-2,3-13C2; 富马酸-2,3-13C2 二钠盐; 富马酸钠-2,3-13C2

Database IDs

• CAS Number: 312623-83-9
• MDL Number: MFCD01075569
• PubChem SID: 24872485; 162243032
• PubChem CID: 17749165

CALCULATED PROPERTIES

• Acid pKa: 3.5457325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.1057482
• LogD (pH = 7.4): -6.3127127
• Log P: -0.04091433
• Molar Refractivity: 46.2812 cm^3
• Polarizability: 8.887442 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 162.00 by atom % calculation
• Linear Formula: NaO2C13CH=13CHCO2Na

DETAILS

Sigma Aldrich - 489468

Packaging
100 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.