Calcium L-ascorbate dihydrate - analytical standard , CAS No.5743-28-2

CAS: 5743-28-2 Cat. No.: A114381 Molecular Weight: 426.34 Beilstein Registry Number: 8172097 EC Number: 611-529-7 PubChem CID: 54682536

GRADE & PURITY Analytical standard

Synonyms

CALCIUM ASCORBATE [II] | DTXSID3047687 | Guanidine, N-cyano-N'-4-pyridinyl-N'-(1,2,2-trimethylpropyl)-, monohydrate, (+-)- | Vitamin c (as calcium ascorbate) | CALCIUM ASCORBATE [EP MONOGRAPH] | DTXCID1027687 | CALCIUM ASCORBATE [USP MONOGRAPH] | INS NO.3

Storage

Room temperature

Shipped In

Normal

Overview

Calcium L-ascorbate dihydrate, commonly called vitamin C calcium salt, is a biologically important antioxidant and a required coenzyme for various hydroxylation reactions and for collagen synthesis.
A physiological antioxidant and coenzyme.

Specifications

Synonyms

CALCIUM ASCORBATE [II] | DTXSID3047687 | Guanidine, N-cyano-N'-4-pyridinyl-N'-(1, 2, 2-trimethylpropyl)-, monohydrate, (+-)- | Vitamin c (as calcium ascorbate) | CALCIUM ASCORBATE [EP MONOGRAPH] | DTXCID1027687 | CALCIUM ASCORBATE [USP MONOGRAPH] | INS NO.3

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C(C(C1C(=C(C(=O)O1)[O-])O)O)O.C(C(C1C(=C(C(=O)O1)[O-])O)O)O.O.O.[Ca+2]
• IUPAC Name: calcium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate;dihydrate
• InChIKey: RGJHWLDSRIHFKY-FWCDDDAWSA-L
• INCHI: 1S/2C6H8O6.Ca.2H2O/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;;;/h2*2,5,7-10H,1H2;;2*1H2/q;;+2;;/p-2/t2*2-,5+;;;/m00.../s1
• Isomeric SMILES: C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)[O-])O)O)O.O.O.[Ca+2]
• WGK Germany: 1
• PubChem CID: 54682536
• Molecular Weight: 426.34
• Beilstein: 8172097

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrofurans
      • Subclass Furanones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrofurans
• Subclass: Furanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Butenolides
• Alternative Parents: Vinylogous acids Enoate esters Secondary alcohols Lactones Oxacyclic compounds Organic calcium salts Monocarboxylic acids and derivatives Primary alcohols Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 2-furanone - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous acid - Carboxylic acid ester - Lactone - Secondary alcohol - Organic calcium salt - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organic oxide - Organic zwitterion - Organic oxygen compound - Primary alcohol - Organooxygen compound - Alcohol - Carbonyl group - Organic salt - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 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

Chemical and Physical Properties

• Flash Point(°F): 572 °F
• Flash Point(°C): 300 °C
• Melt Point(°C): 166°C
• Molecular Weight: 426.340 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 4
• Exact Mass: 426.032 Da
• Monoisotopic Mass: 426.032 Da
• Topological Polar Surface Area: 222.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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. Chenyu Wang, Wei Tian, Xiaohui Dai, Jupeng Yuan, Nengyi Ni, Qing Fan, Hui Liu, Hongzan Sun, Jipeng Wan, Xiao Sun.  (2024)  Calcium ascorbate loaded ultrathin ferrous sulfide nanosheets thermo-sensitive hydrogels for near-infrared light activation of synergistic endometriosis therapy.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153740]

2. Guilan Jiang, Silin Li, Jingyi Zhu, Binbin Li, Zhuhong Ding.  (2024)  Study on β-glucosidase activators by 3D-QSAR, molecular docking and molecular dynamics simulation.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.124932]