lithium(1+) ion 2-oxopropanoate hydrate

• ChemBase ID: 295399
• Molecular Formular: C3H5LiO4
• Molecular Mass: 112.0104
• Monoisotopic Mass: 112.03478819
• SMILES: [Li+].CC(=O)C(=O)[O-].O
• Canonical SMILES: CC(=O)C(=O)[O-].[Li+].O
• InChI: InChI=1S/C3H4O3.Li.H2O/c1-2(4)3(5)6;;/h1H3,(H,5,6);;1H2/q;+1;/p-1
• InChIKey: IBQSQDYKAIHFNA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-oxopropanoate hydrate
• IUPAC Traditional name: lithium(1+) ion hydrate pyruvate
• Synonyms: Pyruvic acid lithium salt; Lithium pyruvate monohydrate; 丙酮酸锂单水合物

Database IDs

• CAS Number: 2922-61-4
• EC Number: 220-872-8
• MDL Number: MFCD00150352
• PubChem SID: 180680930
• PubChem CID: 23719073

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

Safety Information

• TSCA Listed: 是