calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)

• ChemBase ID: 126340
• Molecular Formular: C12H22CaO14
• Molecular Mass: 430.37268
• Monoisotopic Mass: 430.06354636
• SMILES: [Ca+2].[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• 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.[Ca+2]
• InChI: InChI=1S/2C6H12O7.Ca/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: NEEHYRZPVYRGPP-IYEMJOQQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: calcium bis(D-gluconate)
• Synonyms: Calcium D-gluconate gel; D-Gluconic acid calcium salt; Calcium D-gluconate monohydrate; Calcium gluconate; D-葡萄糖酸钙凝胶; D-葡萄糖酸钙一水合物

Database IDs

• CAS Number: 299-28-5
• EC Number: 206-075-8
• MDL Number: MFCD00064209
• Merck Index: 141670
• PubChem SID: 162220677
• PubChem CID: 9290
• ATC CODE: A12AA03; D11AX03
• Chemspider ID: 8932
• Unique Ingredient Identifier: SQE6VB453K
• Wikipedia Title: Calcium_gluconate

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

• Solubility: insoluble in alcohol and organic solvents; slowly soluble in water
• Apperance: Gel; powder
• Melting Point: 120 °C (decomposes); ca 195°C dec.
• pKa: 6-7
• Odor: odorless

Safety Information

• RTECS: EW2100000
• TSCA Listed: 是

Product Information

• Purity: 2.5% w/w aq. soln.; 98+%