(S)-(+)-3-Hydroxybutyric acid sodium salt - ≥95% , CAS No.127604-16-4

CAS: 127604-16-4 Cat. No.: B301134 Molecular Weight: 126.09

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504769501
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769501
• Canonical Smiles: CC(CC(=O)[O-])O.[Na+]
• IUPAC Name: sodium;(3S)-3-hydroxybutanoate
• InChIKey: NBPUSGBJDWCHKC-DFWYDOINSA-M
• INCHI: 1S/C4H8O3.Na/c1-3(5)2-4(6)7;/h3,5H,2H2,1H3,(H,6,7);/q;+1/p-1/t3-;/m0./s1
• Isomeric SMILES: C[C@@H](CC(=O)[O-])O.[Na+]
• Molecular Weight: 126.09
• Reaxy-Rn: 4824866
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4824866&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 Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-hydroxy acid - Short-chain hydroxy acid - Fatty acid - Carboxylic acid salt - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic alkali metal salt - Hydrocarbon derivative - Organic salt - Organic zwitterion - Organic oxide - Organooxygen compound - Alcohol - Carbonyl group - Organic oxygen compound - Organic sodium 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)

FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)

Discover Target: FFAR3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 126.090 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 126.029 Da
• Monoisotopic Mass: 126.029 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 73.700
• 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

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