aluminium(3+) ion tris(2-aminoacetate)

• ChemBase ID: 287043
• Molecular Formular: C6H15AlN3O6
• Molecular Mass: 252.181338
• Monoisotopic Mass: 252.07762385
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(2-aminoacetate)
• IUPAC Traditional name: aluminium(3+) ion triglycinate
• Synonyms: Aluminum tris(2-aminoacetate)

Database IDs

• CAS Number: 13682-92-3
• MDL Number: MFCD00053645
• PubChem SID: 180672574
• PubChem CID: 6452712

CALCULATED PROPERTIES

• Acid pKa: 2.307457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4094565
• LogD (pH = 7.4): -3.4150424
• Log P: -3.4094596
• Molar Refractivity: 26.8405 cm^3
• Polarizability: 6.4318523 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%