sodium 2-oxo-3-sulfanylpropanoate

• ChemBase ID: 102751
• Molecular Formular: C3H3NaO3S
• Molecular Mass: 142.10889
• Monoisotopic Mass: 141.97005924
• SMILES: [Na+].[O-]C(=O)C(=O)CS
• Canonical SMILES: [O-]C(=O)C(=O)CS.[Na+]
• InChI: InChI=1S/C3H4O3S.Na/c4-2(1-7)3(5)6;/h7H,1H2,(H,5,6);/q;+1/p-1
• InChIKey: CODUSAVZTZYYDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-3-sulfanylpropanoate
• IUPAC Traditional name: potassium 3-mercaptopyruvate; sodium β-mercaptopyruvate
• Synonyms: 3-Mercapto-2-Oxopropionic Acid Sodium Salt; Sodium mercaptopyruvate; MERCAPTOPYRUVIC ACID SODIUM SALT; Sodium mercaptopyruvate; Mercaptopyruvic acid sodium salt; Mercaptopyruvic acid sodium salt; 巯基丙酮酸钠; 3-巯基-2-氧丙酸 钠盐; 巯基丙酮酸 钠盐; 巯基丙酮酸钠; 巯基丙酮酸 钠盐

Database IDs

• CAS Number: 10255-67-1
• EC Number: 233-594-7
• MDL Number: MFCD00042738
• Beilstein Number: 4018548
• PubChem SID: 24862074; 162089061
• PubChem CID: 23673663
• FEMA ID: 3901

CALCULATED PROPERTIES

• Acid pKa: 2.9127073
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.249066
• LogD (pH = 7.4): -3.1941307
• Log P: 0.29243937
• Molar Refractivity: 36.656 cm^3
• Polarizability: 9.943871 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 °C (dec.)(lit.); 200°C

Safety Information

• Storage Condition: 0°C
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~80% (NT); 90%
• Grade: technical; technical grade
• Impurities: <5 wt. % ethanol
• Linear Formula: HSCH2COCOONa

DETAILS

MP Biomedicals - 02102920

Sodium Salt

Sigma Aldrich - 359394

Packaging
1 g in glass bottle
100 mg in glass bottle