lithium(1+) ion 3-hydroxy-2-oxopropanoate hydrate

• ChemBase ID: 152634
• Molecular Formular: C3H5LiO5
• Molecular Mass: 128.0098
• Monoisotopic Mass: 128.02970281
• SMILES: [Li+].C(C(=O)C(=O)[O-])O.O
• Canonical SMILES: [O-]C(=O)C(=O)CO.[Li+].O
• InChI: InChI=1S/C3H4O4.Li.H2O/c4-1-2(5)3(6)7;;/h4H,1H2,(H,6,7);;1H2/q;+1;/p-1
• InChIKey: YHTVWBANKNBEKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-hydroxy-2-oxopropanoate hydrate
• IUPAC Traditional name: lithium(1+) ion hydrate β-hydroxypyruvate
• Synonyms: β-Hydroxypyruvic acid lithium salt hydrate; 3-Hydroxy-2-oxopropanoic acid lithium salt; 3-Hydroxy-2-oxopropionic acid lithium salt; Lithium β-hydroxypyruvate hydrate; β-Hydroxypyruvic acid 锂盐 水合物; 3-Hydroxy-2-oxopropionic acid 锂盐; 3-羟基-2-氧代丙酸 锂盐; β-羟基丙酮酸锂 水合物

Database IDs

• CAS Number: 3369-79-7
• MDL Number: MFCD10567214
• Beilstein Number: 5774840
• PubChem SID: 162246778; 24879060
• PubChem CID: 57369646

CALCULATED PROPERTIES

• Acid pKa: 2.5681386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5859387
• LogD (pH = 7.4): -4.2597237
• Log P: -0.75137407
• Molar Refractivity: 30.529 cm^3
• Polarizability: 7.6440825 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (calc. based on dry substance, NT)
• Impurities: ~1 mol water
• Linear Formula: HOCH2COCOOLi · aq

DETAILS

Sigma Aldrich - 54913

Other Notes
Substrate for transketolase1; Preparation of optically pure L-2-hydroxy aldehydes2
Packaging
1, 5 g in glass bottle