4-Methyl-2-oxopentanoic acid sodium salt hydrate - ≥98% , CAS No.4502-00-5

CAS: 4502-00-5 Cat. No.: M136620 Molecular Weight: 152.12 (anhydrous basis) Beilstein Registry Number: 4239297 EC Number: 224-816-3

GRADE & PURITY ≥98%

Synonyms

AKOS024462567 | SCHEMBL1532427 | Sodium alpha-ketoisocaproate | Ketoleucine sodium salt | PENTANOIC ACID, 4-METHYL-2-OXO-, SODIUM SALT (1:1) | sodium;4-methyl-2-oxopentanoate | Sodium 2-Ketoisocaproate | 4-methyl-2-oxo-pentanoate sodium | Q27269215 | SODI

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Sodium 4-methyl-2-oxovalerate is an inhibitor of pyruvate transport and is used for production of pyrazinones. It is a condensation of this compound with α-amino ketones and subsequent cyclization provides pyrazinones.
Condensation with α-amino ketones and subsequent cyclization provides pyrazinones.

Specifications

Synonyms

AKOS024462567 | SCHEMBL1532427 | Sodium alpha-ketoisocaproate | Ketoleucine sodium salt | PENTANOIC ACID, 4-METHYL-2-OXO-, SODIUM SALT (1:1) | sodium;4-methyl-2-oxopentanoate | Sodium 2-Ketoisocaproate | 4-methyl-2-oxo-pentanoate sodium | Q27269215 | SODI

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

α - ketoisocaproate is a leucine metabolite known to induce insulin secretion from pancreatic β - cells.Enteral infusion of alpha ketoisocaproate was found to improve endotoxemia.The resulting ketone bodies are converted from it and can serve as an energy

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

≥98%

Names and Identifiers

• Pubchem Sid: 504762865
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762865
• Canonical Smiles: CC(C)CC(=O)C(=O)[O-].[Na+]
• IUPAC Name: sodium;4-methyl-2-oxopentanoate
• InChIKey: IXFAZKRLPPMQEO-UHFFFAOYSA-M
• INCHI: 1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1
• Isomeric SMILES: CC(C)CC(=O)C(=O)[O-].[Na+]
• Alternate CAS: 332360-07-3
• Molecular Weight: 152.12 (anhydrous basis)
• Beilstein: 4239297
• Reaxy-Rn: 4239297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4239297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Short-chain keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Short-chain keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Short-chain keto acids and derivatives
• Alternative Parents: Alpha-keto acids and derivatives Ketones Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Short-chain keto acid - Alpha-keto acid - Carboxylic acid salt - Ketone - Carboxylic acid derivative - Organic alkali metal salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
• 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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.44
• Melt Point(°C): 280°C
• Molecular Weight: 152.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 152.045 Da
• Monoisotopic Mass: 152.045 Da
• Topological Polar Surface Area: 57.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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