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

• ChemBase ID: 106843
• Molecular Formular: C3H3LiO4
• Molecular Mass: 109.99452
• Monoisotopic Mass: 110.01913813
• SMILES: [Li+].OCC(=O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(=O)CO.[Li+]
• InChI: InChI=1S/C3H4O4.Li/c4-1-2(5)3(6)7;/h4H,1H2,(H,6,7);/q;+1/p-1
• InChIKey: ODTOYBROCWIQFM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 3-hydroxy-2-oxopropanoate
• IUPAC Traditional name: LithoTab 3-hydroxypyruvate
• Synonyms: HYDROXYPYRUVIC ACID, LITHIUM SALT

Database IDs

• CAS Number: 3369-79-7
• PubChem SID: 162089094
• PubChem CID: 23675243

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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

DETAILS

MP Biomedicals - 05201618

MP Biomedicals Rare Chemical collection