Trimagnesium dicitrate - AR , CAS No.3344-18-1

CAS: 3344-18-1 Cat. No.: T299366 Molecular Weight: 451.11 EC Number: 222-093-9

GRADE & PURITY AR

Synonyms

Citric acid, magnesium salt (2:3) | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt (2:3) | Trimagnesium citrate | Trimagnesium dicitrate | MAGNESIUM CITRATE | RHO26O1T9V | magnesium dicitrate | CITRAMAG | Magnesium citrate (3:2) | MAGNESIUMCI

Storage

Room temperature

Shipped In

Normal

Overview

Magnesium citrate (Trimagnesium dicitrate) is an orally active magnesium-containing compound that can cross the blood-brain barrier (BBB). Magnesium citrate can be used as an intestinal cleanser and is studied for its application in laxatives. Magnesium citrate can also increase the pain threshold and is studied for pain-relief purposes

Specifications

Synonyms

Citric acid, magnesium salt (2:3) | 1, 2, 3-Propanetricarboxylic acid, 2-hydroxy-, magnesium salt (2:3) | Trimagnesium citrate | Trimagnesium dicitrate | MAGNESIUM CITRATE | RHO26O1T9V | magnesium dicitrate | CITRAMAG | Magnesium citrate (3:2) | MAGNESIUMCI

Specifications & Purity

AR

Storage

Room temperature

Shipped In

Normal

Grade

AR

Names and Identifiers

• Pubchem Sid: 504764013
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764013
• Canonical Smiles: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]
• IUPAC Name: trimagnesium;2-hydroxypropane-1,2,3-tricarboxylate
• InChIKey: PLSARIKBYIPYPF-UHFFFAOYSA-H
• INCHI: 1S/2C6H8O7.3Mg/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
• Isomeric SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]
• Alternate CAS: 7779-25-1；144-23-0
• Molecular Weight: 451.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Tertiary alcohols Carboxylic acid salts Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Tricarboxylic acid or derivatives - Tertiary alcohol - Carboxylic acid salt - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: Moisture sensitive
• Molecular Weight: 451.120 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 4
• Exact Mass: 449.962 Da
• Monoisotopic Mass: 449.962 Da
• Topological Polar Surface Area: 281.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 211.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

References

1. Aiying Xue, Yan Sun.  (2018)  Visualization and Modeling of Protein Adsorption and Transport in DEAE- and DEAE-Dextran-Modified Bare Capillaries.  AICHE JOURNAL,  65  (1): (305-316).  [PMID:] [10.1002/aic.16381]

2. Linling Yu, Lingli Gong, Shu Bai, Yan Sun.  (2016)  Surface DEAE groups facilitate protein transport on polymer chains in DEAE-modified-and-DEAE-dextran-grafted resins.  AICHE JOURNAL,  62  (10): (3812-3819).  [PMID:] [10.1002/aic.15412]