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13682-92-3 molecular structure
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aluminium(3+) ion tris(2-aminoacetate)

ChemBase ID: 287043
Molecular Formular: C6H15AlN3O6
Molecular Mass: 252.181338
Monoisotopic Mass: 252.07762385
SMILES and InChIs

SMILES:
O=C([O-])CN.O=C([O-])CN.O=C([O-])CN.[AlH3+3]
Canonical SMILES:
NCC(=O)[O-].NCC(=O)[O-].NCC(=O)[O-].[AlH3+3]
InChI:
InChI=1S/3C2H5NO2.Al/c3*3-1-2(4)5;/h3*1,3H2,(H,4,5);/q;;;+3/p-3
InChIKey:
RUJUQAPQALJUPC-UHFFFAOYSA-K

Cite this record

CBID:287043 http://www.chembase.cn/molecule-287043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
aluminium(3+) ion tris(2-aminoacetate)
IUPAC Traditional name
aluminium(3+) ion triglycinate
Synonyms
Aluminum tris(2-aminoacetate)
CAS Number
13682-92-3
MDL Number
MFCD00053645
PubChem SID
180672574
PubChem CID
6452712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD113684 Please log in.
Data Source Data ID
PubChem 6452712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.307457  H Acceptors
H Donor LogD (pH = 5.5) -3.4094565 
LogD (pH = 7.4) -3.4150424  Log P -3.4094596 
Molar Refractivity 26.8405 cm3 Polarizability 6.4318523 Å3
Polar Surface Area 66.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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