dipotassium (2Z)-but-2-enedioate

• ChemBase ID: 130545
• Molecular Formular: C4H2K2O4
• Molecular Mass: 192.25288
• Monoisotopic Mass: 191.9227219
• SMILES: C(=C\C(=O)[O-])\C(=O)[O-].[K+].[K+]
• Canonical SMILES: [O-]C(=O)/C=C\C(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C4H4O4.2K/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1-
• InChIKey: SHPKCSFVQGSAJU-UAIGNFCESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2Z)-but-2-enedioate
• IUPAC Traditional name: dipotassium maleate
• Synonyms: Toxilic acid; Maleic acid dipotassium salt; 顺丁烯二酸; 马来酸 二钾盐

Database IDs

• CAS Number: 4151-34-2
• MDL Number: MFCD00152764
• PubChem SID: 24896779; 162224823
• PubChem CID: 6916256

CALCULATED PROPERTIES

• Acid pKa: 3.0457325
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.603229
• LogD (pH = 7.4): -5.0078087
• Log P: -0.04091433
• Molar Refractivity: 46.2812 cm^3
• Polarizability: 8.887442 Å^3
• Polar Surface Area: 80.26 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: ~98% (titration)