sodium 2-(hydrogen phosphonatooxy)prop-2-enoic acid hydrate

• ChemBase ID: 105998
• Molecular Formular: C3H6NaO7P
• Molecular Mass: 208.039071
• Monoisotopic Mass: 207.97488344
• SMILES: O.[Na+].OC(=O)C(=C)OP(=O)(O)[O-]
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)[O-].O.[Na+]
• InChI: InChI=1S/C3H5O6P.Na.H2O/c1-2(3(4)5)9-10(6,7)8;;/h1H2,(H,4,5)(H2,6,7,8);;1H2/q;+1;/p-1
• InChIKey: YEQQMAFLJISSCR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(hydrogen phosphonatooxy)prop-2-enoic acid hydrate
• IUPAC Traditional name: sodium 2-(hydrogen phosphonatooxy)prop-2-enoic acid hydrate; potassium 2-(hydrogen phosphonatooxy)prop-2-enoic acid hydrate
• Synonyms: Phospho(enol)pyruvic acid monosodium salt hydrate; 2-[Phosphonooxy]-2-propenoic Acid; PEP; PHOSPHOENOLPYRUVIC ACID MONOSODIUM SALT HYDRATE; 2-(膦酰氧基)-2-丙烯酸 单钾盐; 磷酸烯醇丙酮酸酯一钠 一水合物; 磷酸烯醇丙酮酸单钠盐; 磷烯醇丙酮酸 单钠盐 水合物

Database IDs

• CAS Number: 53823-68-0; 53823-68-0(anhydrous)
• EC Number: 258-810-7
• MDL Number: MFCD00150738
• Beilstein Number: 4771585
• PubChem SID: 162092706; 24898115
• PubChem CID: 23678968

CALCULATED PROPERTIES

• Acid pKa: 0.7594135
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.068693
• LogD (pH = 7.4): -7.721958
• Log P: -0.63957554
• Molar Refractivity: 29.01 cm^3
• Polarizability: 11.825219 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (enzymatic)

DETAILS

MP Biomedicals - 02195708

Monosodium Salt
Hydrate

Sigma Aldrich - P0564

包装
1 g in poly bottle
100, 250 mg in poly bottle