copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)

• ChemBase ID: 107483
• Molecular Formular: C12H22CuO14
• Molecular Mass: 453.84068
• Monoisotopic Mass: 453.03055288
• SMILES: [Cu+2].OCC(O)C(O)C(O)C(O)C(=O)[O-].OCC(O)C(O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(=O)[O-])O)O)O)O.OCC(C(C(C(C(=O)[O-])O)O)O)O.[Cu+2]
• InChI: InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2
• InChIKey: OCUCCJIRFHNWBP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: copper(2+) ion bis(2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: copper(2+) bis(2,3,4,5,6-pentahydroxyhexanoate)
• Synonyms: COPPER GLUCONATE

Database IDs

• CAS Number: 13005-35-1
• EC Number: 235-844-0
• PubChem SID: 162093514
• PubChem CID: 93070

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 49.1081 cm^3
• Polarizability: 15.702201 Å^3
• Polar Surface Area: 141.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• Risk Statements: R:58-36/37/38
• Safety Statements: S:20-25-26-37/39-61

DETAILS

MP Biomedicals - 05203919

MP Biomedicals Rare Chemical collection