2-(phosphonooxy)prop-2-enoic acid barium dihydride

• ChemBase ID: 153554
• Molecular Formular: C3H5BaO6P
• Molecular Mass: 305.368961
• Monoisotopic Mass: 305.88762151
• SMILES: C=C(C(=O)O)OP(=O)(O)O.[Ba]
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)O.[Ba]
• InChI: InChI=1S/C3H5O6P.Ba/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8)
• InChIKey: OSMRCALSQACUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phosphonooxy)prop-2-enoic acid barium dihydride
• IUPAC Traditional name: phosphoenolpyruvic acid barium dihydride
• Synonyms: Phosphoenolpyruvic acid barium salt hydrate

Database IDs

• PubChem SID: 162247693
• PubChem CID: 71311678

CALCULATED PROPERTIES

• Acid pKa: 0.7594135
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 30.1317 cm^3
• Polarizability: 11.945705 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (enzymatic)
• Linear Formula: (CH2=C[OH]COO)2Ba