barium(2+) ion 1,1-diethoxy-3-(phosphonatooxy)propan-2-ol

• ChemBase ID: 133396
• Molecular Formular: C7H15BaO7P
• Molecular Mass: 379.490561
• Monoisotopic Mass: 379.96078645
• SMILES: CCOC(C(COP(=O)([O-])[O-])O)OCC.[Ba+2]
• Canonical SMILES: CCOC(C(COP(=O)([O-])[O-])O)OCC.[Ba+2]
• InChI: InChI=1S/C7H17O7P.Ba/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11;/h6-8H,3-5H2,1-2H3,(H2,9,10,11);/q;+2/p-2
• InChIKey: OCALAXUAYOULKA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 1,1-diethoxy-3-(phosphonatooxy)propan-2-ol
• IUPAC Traditional name: barium(2+) ion 1,1-diethoxy-3-(phosphonatooxy)propan-2-ol
• Synonyms: 3,3-Diethoxy-1,2-propanediol 1-phosphate barium salt; DL-Glyceraldehyde 3-phosphate diethyl acetal barium salt

Database IDs

• CAS Number: 93965-35-6
• EC Number: 300-986-5
• MDL Number: MFCD00037013
• PubChem SID: 24895205; 162227673
• PubChem CID: 16219421

CALCULATED PROPERTIES

• Acid pKa: 1.4228251
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7409124
• LogD (pH = 7.4): -3.68454
• Log P: -0.32693508
• Molar Refractivity: 49.1751 cm^3
• Polarizability: 20.61462 Å^3
• Polar Surface Area: 111.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - G5376

包装
A package of specially washed Dowex® 50× 4-200R is also included for preparing a solution of glyceraldehyde 3-phosphate from this derivative at no extra charge. Instructions for preparing this solution from this derivative accompanies each package.
法律信息
DOWEX is a registered trademark of The Dow Chemical Company or an affiliated company of Dow