λ2-cobalt(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

• ChemBase ID: 295924
• Molecular Formular: C12H22CoO14
• Molecular Mass: 449.22788
• Monoisotopic Mass: 449.03415038
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Co+2]
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Co+2]
• InChI: InChI=1S/2C6H12O7.Co/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/t2*2-,3-,4+,5-;/m11./s1
• InChIKey: BMJZVKPTRWYLKB-IYEMJOQQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-cobalt(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: λ^2-cobalt(2+) ion bis(D-gluconate)
• Synonyms: Cobalt(II) gluconate hydrate; 水合葡(萄)糖酸钴(II)

Database IDs

• CAS Number: 71957-08-9
• EC Number: 276-206-1
• MDL Number: MFCD02684006
• PubChem SID: 180681455
• PubChem CID: 6451600

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

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/22-43
• Safety Statements: 9-24-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H317
• GHS Precautionary statements: P261-P301+P310-P302+P352-P321-P405-P501A