disodium (2R)-3-(hydrogen phosphonatooxy)-2-hydroxypropanoate

• ChemBase ID: 132967
• Molecular Formular: C3H5Na2O7P
• Molecular Mass: 230.020901
• Monoisotopic Mass: 229.95682769
• SMILES: C([C@H](C(=O)[O-])O)OP(=O)(O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H](COP(=O)(O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C3H7O7P.2Na/c4-2(3(5)6)1-10-11(7,8)9;;/h2,4H,1H2,(H,5,6)(H2,7,8,9);;/q;2*+1/p-2/t2-;;/m1../s1
• InChIKey: RGCJWQYUZHTJBE-YBBRRFGFSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2R)-3-(hydrogen phosphonatooxy)-2-hydroxypropanoate
• IUPAC Traditional name: disodium (2R)-3-(hydrogen phosphonatooxy)-2-hydroxypropanoate
• Synonyms: (-)-Disodium D-3-phosphoglycerate; D-Glycerate 3-phosphate disodium salt; D-(-)-3-Phosphoglyceric acid disodium salt

Database IDs

• CAS Number: 80731-10-8
• MDL Number: MFCD00069569
• Beilstein Number: 3767836
• PubChem SID: 162227244; 24898988
• PubChem CID: 16219906

CALCULATED PROPERTIES

• Acid pKa: 1.3022122
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.057131
• LogD (pH = 7.4): -8.3535385
• Log P: -1.6423055
• Molar Refractivity: 40.9718 cm^3
• Polarizability: 12.718082 Å^3
• Polar Surface Area: 129.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless; H2O: soluble50 mg/mL, clear, colorless to faintly yellow
• Apperance: white powder

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-68/20/21/22; 36/37/38
• Safety Statements: 26-36; 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H371
• GHS Precautionary statements: P260-P305 + P351 + P338; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~95% (enzymatic); ≥93%
• Impurities: ≤0.5% Pi; ≤2% methanol; ≤3% ethanol
• Empirical Formula (Hill Notation): C3H5Na2O7P

DETAILS

Sigma Aldrich - P8877

包装
10 mg in autosmp vl
Biochem/physiol Actions
3-Phosphoglyceric acid is an intermediate in glycolysis. It also a precursor in the formation of serine.