magnesium(2+) ion 2-(carboxymethyl)-2-hydroxybutanedioate

• ChemBase ID: 128173
• Molecular Formular: C6H6MgO7
• Molecular Mass: 214.41264
• Monoisotopic Mass: 213.99639423
• SMILES: C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2]
• Canonical SMILES: [O-]C(=O)CC(C(=O)[O-])(CC(=O)O)O.[Mg+2]
• InChI: InChI=1S/C6H8O7.Mg/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2
• InChIKey: DIXGJWCZQHXZNR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion 2-(carboxymethyl)-2-hydroxybutanedioate
• IUPAC Traditional name: magnesium(2+) ion 2-(carboxymethyl)-2-hydroxybutanedioate
• Synonyms: Magnesium citrate; Magnesium citrate, dibasic hydrate; 柠檬酸镁, 二碱性水合物

Database IDs

• CAS Number: 119851-23-9
• EC Number: 231-923-9
• MDL Number: MFCD00151706
• Merck Index: 145663
• PubChem SID: 162222487
• PubChem CID: 57507849; 24511
• ATC CODE: B05CB03; A12CC04; A06AD19
• Chemspider ID: 2925651
• KEGG ID: D03265
• Wikipedia Title: Magnesium_citrate

CALCULATED PROPERTIES

• Acid pKa: 3.0479515
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.949584
• LogD (pH = 7.4): -9.468992
• Log P: -1.3226875
• Molar Refractivity: 57.2981 cm^3
• Polarizability: 14.239497 Å^3
• Polar Surface Area: 137.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 20 g/100ml in water
• Apperance: Powder

Safety Information

• Safety Statements: R
• TSCA Listed: 是