dicopper(2+) ion tetrakis(2-(acetyloxy)benzoate)

• ChemBase ID: 126688
• Molecular Formular: C36H28Cu2O16
• Molecular Mass: 843.68992
• Monoisotopic Mass: 841.99692982
• SMILES: CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Cu+2].[Cu+2]
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].CC(=O)Oc1ccccc1C(=O)[O-].[Cu+2].[Cu+2]
• InChI: InChI=1S/4C9H8O4.2Cu/c4*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h4*2-5H,1H3,(H,11,12);;/q;;;;2*+2/p-4
• InChIKey: BXBJCCCIFADZBU-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dicopper(2+) ion tetrakis(2-(acetyloxy)benzoate)
• IUPAC Traditional name: dicopper(2+) ion tetraacetylsalicylate
• Synonyms: tetrakis-μ-acetylsalicylato-dicopper(II); copper(II) aspirinate; cupric acetylsalicylate; cupric aspirinate; cupric aspirin complex; Copper aspirinate

Database IDs

• CAS Number: 23642-01-5
• PubChem SID: 162221018
• PubChem CID: 92244
• Wikipedia Title: Copper_aspirinate

CALCULATED PROPERTIES

• Acid pKa: 3.4147992
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.83532584
• LogD (pH = 7.4): -2.1610374
• Log P: 1.2380897
• Molar Refractivity: 55.2837 cm^3
• Polarizability: 17.057241 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Bright blue crystalline solid.
• Melting Point: 248-255 °C (decomp.)

Safety Information

• Safety Statements: R

Pharmacology Properties

• Half Life: 8.67 h (Human)[Ref#2]