2,3,4,5,6-pentahydroxyhexanoic acid hydrate iron

• ChemBase ID: 295941
• Molecular Formular: C6H14FeO8
• Molecular Mass: 270.01556
• Monoisotopic Mass: 270.00380491
• SMILES: C(C(C(C(C(C(=O)O)O)O)O)O)O.O.[Fe]
• Canonical SMILES: OCC(C(C(C(C(=O)O)O)O)O)O.O.[Fe]
• InChI: InChI=1S/C6H12O7.Fe.H2O/c7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2-5,7-11H,1H2,(H,12,13);;1H2
• InChIKey: WQHWCCNWPQBFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6-pentahydroxyhexanoic acid hydrate iron
• IUPAC Traditional name: magnesium gluconate anhydrous hydrate iron
• Synonyms: Iron(II) gluconate dihydrate; 葡萄糖酸亚铁(II)二水合物

Database IDs

• CAS Number: 22830-45-1
• EC Number: 206-076-3
• MDL Number: MFCD00150872
• PubChem SID: 180681472
• PubChem CID: 16212260

CALCULATED PROPERTIES

• Acid pKa: 3.3882055
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.5085926
• LogD (pH = 7.4): -6.8156137
• Log P: -3.4097443
• Molar Refractivity: 38.271 cm^3
• Polarizability: 15.82152 Å^3
• Polar Surface Area: 138.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 140°C

Safety Information

• RTECS: LZ5180000
• TSCA Listed: 是

Product Information

• Purity: 94%