DL-Isocitric acid trisodium salt hydrate - ≥93% , CAS No.1637-73-6

CAS: 1637-73-6 Cat. No.: I106830 Molecular Weight: 258.07 (anhydrous basis)

GRADE & PURITY ≥93%

Synonyms

Pentaric acid, 3-carboxy-2,3-dideoxy-, sodium salt (1:3) | Isocitric acid, dl- | CHEBI:172950 | Trisodium hydrogen 3-carboxylato-2,3-dideoxy-1-hydroxypropane-1,2,3-tricarboxylate | J-010088 | sodium 1-hydroxypropane-1,2,3-tricarboxylate | MFCD00149284

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

Pentaric acid, 3-carboxy-2, 3-dideoxy-, sodium salt (1:3) | Isocitric acid, dl- | CHEBI:172950 | Trisodium hydrogen 3-carboxylato-2, 3-dideoxy-1-hydroxypropane-1, 2, 3-tricarboxylate | J-010088 | sodium 1-hydroxypropane-1, 2, 3-tricarboxylate | MFCD00149284

Specifications & Purity

≥93%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥93%

Names and Identifiers

• Pubchem Sid: 488188423
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188423
• Canonical Smiles: C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• IUPAC Name: trisodium;1-hydroxypropane-1,2,3-tricarboxylate
• InChIKey: HWMVXEKEEAIYGB-UHFFFAOYSA-K
• INCHI: 1S/C6H8O7.3Na/c7-3(8)1-2(5(10)11)4(9)6(12)13;;;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3
• Isomeric SMILES: C(C(C(C(=O)[O-])O)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
• Molecular Weight: 258.07 (anhydrous basis)
• Reaxy-Rn: 8170413
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8170413&ln=

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: Beta hydroxy acids and derivatives Monosaccharides Secondary alcohols Carboxylic acid salts Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Beta-hydroxy acid - Hydroxy acid - Monosaccharide - Carboxylic acid salt - Secondary alcohol - Carboxylic acid - Organic alkali metal salt - Alcohol - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - 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

• Sensitivity: light & moisture sensitive
• Molecular Weight: 258.070 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 257.973 Da
• Monoisotopic Mass: 257.973 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

XLogP3

References

1. Baoyan Ding, Wei Meng, Xiaoling Zang, Zhihua Lv.  (2024)  Metabolic characteristics of prostate cancer cells with high metastatic potential revealed by (S)-ethyl 1-(3-(4-chlorophenoxy)-2-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate inhibition.  JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS,      [PMID:39662125] [10.1016/j.jpba.2024.116611]