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

• ChemBase ID: 127863
• Molecular Formular: C12H22FeO14
• Molecular Mass: 446.13968
• Monoisotopic Mass: 446.03589288
• SMILES: [Fe+2].O[C@H]([C@@H](O)C(=O)[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.[Fe+2]
• InChI: InChI=1S/2C6H12O7.Fe/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: VRIVJOXICYMTAG-IYEMJOQQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
• IUPAC Traditional name: λ^2-iron(2+) ion bis(D-gluconate)
• Synonyms: Iron(II) gluconate hydrate; Iron(II) gluconate; 葡萄糖酸亚铁(II)无水

Database IDs

• CAS Number: 299-29-6; 22830-45-1
• EC Number: 206-076-3
• MDL Number: MFCD00150872
• PubChem SID: 162222180
• PubChem CID: 9291; 23616740
• ATC CODE: B03AA03
• Chemspider ID: 19953133
• Wikipedia Title: Iron(II)_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: soluble in glycerin ; negligible in alcohol; soluble in water
• Apperance: Granular; light yellow to brown powder
• Melting Point: 188 °C (dihydrate); ca 140°C
• Odor: slight caramel odor

Safety Information

• RTECS: LZ5180000
• TSCA Listed: 是

Product Information

• Purity: 97%