{[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid magnesium dihydride potassium

• ChemBase ID: 131464
• Molecular Formular: C6H18KMgO24P6
• Molecular Mass: 723.438586
• Monoisotopic Mass: 722.81011962
• SMILES: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O.[Mg].[K]
• Canonical SMILES: OP(=O)(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O.[Mg].[K]
• InChI: InChI=1S/C6H18O24P6.K.Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
• InChIKey: FJHDFGCTUYABEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid magnesium dihydride potassium
• IUPAC Traditional name: phytic acid magnesium dihydride potassium
• Synonyms: Inositol hexaphosphoric acid; Phytic acid dimagnesium tetrapotassium salt; 肌醇六(磷酸二氢酯); 植酸 二镁四钾盐

Database IDs

• CAS Number: 50524-95-3
• MDL Number: MFCD00082311
• PubChem SID: 162225742
• PubChem CID: 71308444

CALCULATED PROPERTIES

• Acid pKa: 0.1432375
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -14.68515
• LogD (pH = 7.4): -20.04918
• Log P: -4.523406
• Molar Refractivity: 101.0124 cm^3
• Polarizability: 43.2179 Å^3
• Polar Surface Area: 400.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

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
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - P9786

Analysis Note
Actual content given on label
Preparation Note
Derived from P 3168
Quality
The magnesium and potassium content may vary. .