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

• ChemBase ID: 156074
• Molecular Formular: C3H4NaO6P
• Molecular Mass: 190.023791
• Monoisotopic Mass: 189.96431876
• SMILES: C=C(C(=O)O)OP(=O)([O-])O.[Na+]
• Canonical SMILES: OC(=O)C(=C)OP(=O)(O)[O-].[Na+]
• InChI: InChI=1S/C3H5O6P.Na/c1-2(3(4)5)9-10(6,7)8;/h1H2,(H,4,5)(H2,6,7,8);/q;+1/p-1
• InChIKey: NESXXUAWVHXRGX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(hydrogen phosphonatooxy)prop-2-enoic acid
• IUPAC Traditional name: sodium 2-(hydrogen phosphonatooxy)prop-2-enoic acid
• Synonyms: PEP; 2-(Phosphonooxy)-2-propenoic acid trisodium salt; Phospho(enol)pyruvic acid trisodium salt hydrate; 2-(膦酰氧基)-2-丙烯酸 三钠盐; 磷烯醇丙酮酸 三钠盐 水合物

Database IDs

• CAS Number: 5541-93-5(anhydrous)
• MDL Number: MFCD00150734
• PubChem SID: 162250212; 24898810
• PubChem CID: 23679145

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

• 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: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (enzymatic)
• Linear Formula: C3H2O6PNa3 · x H2O