potassium 4-carboxy-2-oxobutanoate

• ChemBase ID: 146399
• Molecular Formular: C5H5KO5
• Molecular Mass: 184.1885
• Monoisotopic Mass: 183.97740494
• SMILES: C(CC(=O)O)C(=O)C(=O)[O-].[K+]
• Canonical SMILES: OC(=O)CCC(=O)C(=O)[O-].[K+]
• InChI: InChI=1S/C5H6O5.K/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+1/p-1
• InChIKey: XTCZBVVKDHLWKU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-carboxy-2-oxobutanoate
• IUPAC Traditional name: potassium 2-ketoglutarate
• Synonyms: α-Ketoglutaric acid monopotassium salt; 2-Oxopentanedioic acid potassium salt; α-Ketoglutaric acid potassium salt; α-酮戊二酸 单钾盐; 2-氧化戊二酸 钾盐; α-酮戊二酸 钾盐

Database IDs

• CAS Number: 997-43-3
• EC Number: 213-641-8
• MDL Number: MFCD00064195
• PubChem SID: 24896215; 162240596
• PubChem CID: 24802256

CALCULATED PROPERTIES

• Acid pKa: 2.6639607
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.5082493
• LogD (pH = 7.4): -6.8562856
• Log P: -0.1092633
• Molar Refractivity: 39.7201 cm^3
• Polarizability: 11.259781 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (enzymatic); 98%
• Quality Level: PREMIUM
• Linear Formula: C5H5O5K
• Empirical Formula (Hill Notation): C5H7KO5