potassium 3,4-dicarboxy-2-hydroxybutanoate

• ChemBase ID: 54748
• Molecular Formular: C6H7KO7
• Molecular Mass: 230.21388
• Monoisotopic Mass: 229.98288424
• SMILES: C(C(C(=O)[O-])O)(C(=O)O)CC(=O)O.[K+]
• Canonical SMILES: OC(=O)CC(C(C(=O)[O-])O)C(=O)O.[K+]
• InChI: InChI=1S/C6H8O7.K/c7-3(8)1-2(5(10)11)4(9)6(12)13;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);/q;+1/p-1
• InChIKey: IVLPTBJBFVJENN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 3,4-dicarboxy-2-hydroxybutanoate
• IUPAC Traditional name: potassium 3,4-dicarboxy-2-hydroxybutanoate
• Synonyms: Potassium 3,4-dicarboxy-2-hydroxybutanoate

Database IDs

• CAS Number: 205939-59-9
• MDL Number: MFCD00216931
• PubChem SID: 162059511
• PubChem CID: 23677345

CALCULATED PROPERTIES

• Acid pKa: 3.0683239
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.0456996
• LogD (pH = 7.4): -9.57552
• Log P: -1.4463283
• Molar Refractivity: 46.5532 cm^3
• Polarizability: 14.359511 Å^3
• Polar Surface Area: 134.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false