aluminium(3+) ion tris(pyridine-3-carboxylate)

• ChemBase ID: 110030
• Molecular Formular: C18H15AlN3O6
• Molecular Mass: 396.309738
• Monoisotopic Mass: 396.07762385
• SMILES: [AlH3+3].[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1
• Canonical SMILES: [O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[O-]C(=O)c1cccnc1.[AlH3+3]
• InChI: InChI=1S/3C6H5NO2.Al/c3*8-6(9)5-2-1-3-7-4-5;/h3*1-4H,(H,8,9);/q;;;+3/p-3
• InChIKey: NSFYKDVWNTWJOK-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: aluminium(3+) ion tris(pyridine-3-carboxylate)
• IUPAC Traditional name: aluminium(3+) trinicotinate
• Synonyms: ALUMINUM NICOTINATE

Database IDs

• CAS Number: 1976-28-9
• PubChem SID: 162095710
• PubChem CID: 16098

CALCULATED PROPERTIES

• Acid pKa: 2.7856104
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3303725
• LogD (pH = 7.4): -2.8627489
• Log P: -0.16644564
• Molar Refractivity: 41.9944 cm^3
• Polarizability: 11.701749 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213453

MP Biomedicals Rare Chemical collection