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31886-41-6 molecular structure
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bismuth(3+) ion triammonium bis(2-hydroxypropane-1,2,3-tricarboxylate)

ChemBase ID: 107020
Molecular Formular: C12H22BiN3O14
Molecular Mass: 641.29518
Monoisotopic Mass: 641.0905754
SMILES and InChIs

SMILES:
[NH4+].[NH4+].[NH4+].[Bi+3].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
Canonical SMILES:
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[NH4+].[NH4+].[NH4+].[Bi+3]
InChI:
InChI=1S/2C6H8O7.Bi.3H3N/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;3*1H3/q;;+3;;;/p-3
InChIKey:
VZZHAYFWMLLWGG-UHFFFAOYSA-K

Cite this record

CBID:107020 http://www.chembase.cn/molecule-107020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bismuth(3+) ion triammonium bis(2-hydroxypropane-1,2,3-tricarboxylate)
IUPAC Traditional name
bismuth(3+) ion triammonium dicitrate
Synonyms
BISMUTH AMMONIUM CITRATE
Citric acid ammonium bismuth salt
Ammonium bismuth citrate
柠檬酸铋铵盐
柠檬酸铋铵
CAS Number
31886-41-6
10377-58-4
EC Number
250-856-6
MDL Number
MFCD00036420
PubChem SID
162093357
24846386
PubChem CID
16211152

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211152 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0479515  H Acceptors
H Donor LogD (pH = 5.5) -4.949584 
LogD (pH = 7.4) -9.468992  Log P -1.3226875 
Molar Refractivity 68.1352 cm3 Polarizability 14.119506 Å3
Polar Surface Area 140.62 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (KT) expand Show data source
Grade
for microbiology expand Show data source
Certificate of Analysis
Download expand Show data source
Suitability
corresponds for suitability for microbiology expand Show data source
Description
base ingredient for culture media expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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