di-Sodium DL-malate - ≥98%(perchloric acid titration) , CAS No.676-46-0

CAS: 676-46-0 Cat. No.: D433291 Molecular Weight: 178.05 EC Number: 211-627-6

GRADE & PURITY ≥98%(perchloric acid titration)

Synonyms

INS-350(II) | FT-0766010 | NCGC00043225-04 | UNII-2EFF9N315F | DL-Malic acid disodium salt | Natriummalat | AMY22481 | DL-Apple Acid Disodium Salt | C20341 | DTXSID7046831 | SODIUM MALATE, DL- | M0026 | Sodium DL-maleate | FT-0693258 | Sodium malate | Sod

Storage

Room temperature

Shipped In

Normal

Overview

General Description

for synthesis

Specifications

Synonyms

INS-350(II) | FT-0766010 | NCGC00043225-04 | UNII-2EFF9N315F | DL-Malic acid disodium salt | Natriummalat | AMY22481 | DL-Apple Acid Disodium Salt | C20341 | DTXSID7046831 | SODIUM MALATE, DL- | M0026 | Sodium DL-maleate | FT-0693258 | Sodium malate | Sod

Specifications & Purity

≥98%(perchloric acid titration)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(perchloric acid titration)

Names and Identifiers

• Canonical Smiles: C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]
• IUPAC Name: disodium;2-hydroxybutanedioate
• InChIKey: WPUMTJGUQUYPIV-UHFFFAOYSA-L
• INCHI: 1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
• Isomeric SMILES: C(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+]
• WGK Germany: 3
• Molecular Weight: 178.05
• Reaxy-Rn: 5658574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5658574&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Short-chain hydroxy acids and derivatives Fatty acids and conjugates Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid salts Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Short-chain hydroxy acid - Dicarboxylic acid or derivatives - Fatty acid - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organic oxygen compound - Organic sodium salt - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA5A Tclin Carbonic anhydrase VA (1168 Activities)

Discover Target: CA5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): >300 °C
• Molecular Weight: 178.050 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 177.985 Da
• Monoisotopic Mass: 177.985 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 118.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Jinfeng He, Rong Zhou, Zhiguo Dong, Junying Yan, Xixi Ma, Wenlong Liu, Li Sun, Chuanrun Li, Haiyang Yan, Yaoming Wang, Tongwen Xu.  (2023)  Bipolar Membrane Electrodialysis for Cleaner Production of Diprotic Malic Acid: Separation Mechanism and Performance Evaluation.  Membranes,  13  (2): (197).  [PMID:36837700] [10.3390/membranes13020197]

2. Yuanjie Teng, Zeyu Ren, Yuchao Zhang, Zhenni Wang, Zaifa Pan, Kang Shao, Yuanbin She.  (2019)  Fabrication of liquid–liquid self-assembled Ag arrays on disposable screen-printed electrodes and their application in the identification and analysis of the adsorption behavior of organic carboxylates through in situ electrochemical surface-enhanced Raman scattering.  NEW JOURNAL OF CHEMISTRY,  44  (5): (1777-1784).  [PMID:] [10.1039/C9NJ06000F]

3. Wang Beibei, Zhang Liwen, Feng Weiying, Zhang Han, Duan Xiaoli, Qin Ning.  (2024)  Bioaccessibility-corrected probabilistic health risk assessment of dietary metal(loid) exposure in six major food groups in children from Northwest China.  Environmental Sciences Europe,  36  (1): (1-12).  [PMID:] [10.1186/s12302-023-00830-4]