Sodium D-Pantothenate - ≥99% , CAS No.867-81-2

CAS: 867-81-2 Cat. No.: S300915 Molecular Weight: 241.22 EC Number: 212-768-6

GRADE & PURITY ≥99%

Synonyms

Panthoject | Tox21_302487 | beta-Alanine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, monosodium salt | D11519 | (S-((R*,S*-(E)))-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl) amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid,

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

D-Pantothenic acid sodium (Sodium pantothenate) is an essential trace nutrient that functions as the obligate precursor of coenzyme A (CoA). D-Pantothenic acid sodium plays key roles in myriad biological processes, including many that regulate carbohydrate, lipid, protein, and nucleic acid metabolism

Specifications

Synonyms

Panthoject | Tox21_302487 | beta-Alanine, N-((2R)-2, 4-dihydroxy-3, 3-dimethyl-1-oxobutyl)-, monosodium salt | D11519 | (S-((R*, S*-(E)))-7-(4-(4-fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl) amino)-5-pyrimidinyl)-3, 5-dihydroxy-6-heptenoic acid,

Specifications & Purity

≥99%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.[Na+]
• IUPAC Name: sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
• InChIKey: GQTHJBOWLPZUOI-FJXQXJEOSA-M
• INCHI: 1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1
• Isomeric SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O.[Na+]
• Alternate CAS: 79-83-4
• Molecular Weight: 241.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: N-acyl amines Monosaccharides Secondary carboxylic acid amides Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Fatty amide - Fatty acyl - Monosaccharide - N-acyl-amine - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

• Solubility: Soluble in water
• Sensitivity: Heat & Moisture Sensitive
• Specific Rotation[α]: 27° (C=5,H2O)
• Melt Point(°C): 124 °C
• Molecular Weight: 241.220 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 241.093 Da
• Monoisotopic Mass: 241.093 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3