ammonium 3,7-dioxo-2,8,9-trioxa-1-bismabicyclo[3.3.1]nonane-5-carboxylate

• ChemBase ID: 295429
• Molecular Formular: C6H8BiNO7
• Molecular Mass: 415.11062
• Monoisotopic Mass: 415.0104746
• SMILES: C1C(=O)O[Bi]2OC(=O)CC1(C(=O)[O-])O2.[NH4+]
• Canonical SMILES: [O-]C(=O)C12O[Bi](OC(=O)C2)OC(=O)C1.[NH4+]
• InChI: InChI=1S/C6H7O7.Bi.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3/q-1;+3;/p-2
• InChIKey: ODWWUYQUTONSBT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 3,7-dioxo-2,8,9-trioxa-1-bismabicyclo[3.3.1]nonane-5-carboxylate
• IUPAC Traditional name: ammonium 3,7-dioxo-2,8,9-trioxa-1-bismabicyclo[3.3.1]nonane-5-carboxylate
• Synonyms: Ammonium bismuth citrate; 柠檬酸铵铋

Database IDs

• CAS Number: 25530-63-6
• EC Number: 247-078-4
• MDL Number: MFCD00036420
• PubChem SID: 180680960
• PubChem CID: 73995040

CALCULATED PROPERTIES

• Acid pKa: 2.516102
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5976558
• LogD (pH = 7.4): -3.3474069
• Log P: -0.3928
• Molar Refractivity: 43.3914 cm^3
• Polarizability: 21.941362 Å^3
• Polar Surface Area: 101.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: Bi 48-52%, water ca 2%