bismuth(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate

• ChemBase ID: 109712
• Molecular Formular: C6H5BiO7
• Molecular Mass: 398.0801
• Monoisotopic Mass: 397.9839255
• SMILES: [Bi+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Bi+3]
• InChI: InChI=1S/C6H8O7.Bi/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3
• InChIKey: ANERHPOLUMFRDC-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: bismuth(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate
• IUPAC Traditional name: bismuth(3+) ion citrate
• Synonyms: BISMUTH CITRATE; Citric acid bismuth salt; Bismuth citrate; 柠檬酸铋

Database IDs

• CAS Number: 813-93-4
• EC Number: 212-390-1
• MDL Number: MFCD00050817
• PubChem SID: 162095183
• PubChem CID: 13135

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 68.1352 cm^3
• Polarizability: 14.119506 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water, alcohol, ether. Soluble in ammonia solution and in solution of alkali citrates. Typical tap density 0.50g/cm3
• Apperance: Crystalline Powder, typically 10 micron max
• Melting Point: dec.
• Density: 3.5

Safety Information

• Storage Warning: Light Sensitive
• TSCA Listed: 是

Product Information

• Purity: 94%

DETAILS

MP Biomedicals - 05212307

MP Biomedicals Rare Chemical collection