barium(2+) ion (2R)-2-(hydrogen phosphonatooxy)-3-hydroxypropanoate

• ChemBase ID: 155926
• Molecular Formular: C3H5BaO7P
• Molecular Mass: 321.368361
• Monoisotopic Mass: 321.88253613
• SMILES: C([C@H](C(=O)[O-])OP(=O)(O)[O-])O.[Ba+2]
• Canonical SMILES: OC[C@H](C(=O)[O-])OP(=O)(O)[O-].[Ba+2]
• InChI: InChI=1S/C3H7O7P.Ba/c4-1-2(3(5)6)10-11(7,8)9;/h2,4H,1H2,(H,5,6)(H2,7,8,9);/q;+2/p-2/t2-;/m1./s1
• InChIKey: VDCXVAFBCOMLAH-HSHFZTNMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion (2R)-2-(hydrogen phosphonatooxy)-3-hydroxypropanoate
• IUPAC Traditional name: barium(2+) ion (2R)-2-(hydrogen phosphonatooxy)-3-hydroxypropanoate
• Synonyms: 2-PG-Ba; D-Glycerate 2-phosphate barium salt; Barium D-2-phosphoglycerate hydrate; D-2-Phosphoglyceric acid barium salt hydrate

Database IDs

• CAS Number: 53823-72-6(anhydrous)
• EC Number: 258-813-3
• MDL Number: MFCD00150503
• PubChem SID: 162250064
• PubChem CID: 71312239

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 0.8080624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.1420994
• LogD (pH = 7.4): -8.765702
• 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

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥70% (calc. on dry substance, enzymatic)
• Impurities: ≤35% water
• Empirical Formula (Hill Notation): C3H5BaO7P · xH2O

DETAILS

Sigma Aldrich - 79480

Other Notes
Substrate for the assay of 3-phosphoglyceric acid mutase1; and enolase2