4-Methyl-2-oxovaleric acid - Moligand™, ≥90%, used for Role in Human Brain Ketometabolism: 4-Methyl-2-oxovaleric acid has been implicated in the temporal patterns of ketometabolism in cerebral microdialysis fluids of patients with traumatic brain injury,

CAS: 816-66-0 Cat. No.: M401024 Fórmula: C₆H₁₀O₃ Peso molecular: 130.14 Beilstein Registry Number: 1701823 Número CE: 212-435-5

GRADE & PURITY Moligand™, ≥90%

Synonyms

2-keto-4-methyl-pentanoate | 2-oxo-4-methylpentanoate | 2-Oxo-4-methylvaleric acid | NCGC00246997-01 | D82408 | Isopropylpyruvic acid | STR07443 | HY-W012722 | UNII-4GUJ8AH400 | a-Ketoisocapronate | 2-Keto-4-methylpentanoic acid | 4-Methyl-2-oxovaleric ac

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Visão geral

4-Methyl-2-oxovaleric acid, also known as α-ketoisocaproic acid (KIC), is a metabolite of leucine. It is commonly used as a building block in the synthesis of leucine and its derivatives, and it plays a role in amination reactions and asymmetric synthesis. Additionally, KIC serves as an intermediate in the formation of Strecker aldehydes.

Specifications

Sinónimos

2-keto-4-methyl-pentanoate | 2-oxo-4-methylpentanoate | 2-Oxo-4-methylvaleric acid | NCGC00246997-01 | D82408 | Isopropylpyruvic acid | STR07443 | HY-W012722 | UNII-4GUJ8AH400 | a-Ketoisocapronate | 2-Keto-4-methylpentanoic acid | 4-Methyl-2-oxovaleric ac

Especificações e pureza

Moligand™, ≥90%

Aplicação

Role in Human Brain Ketometabolism: 4-Methyl-2-oxovaleric acid has been implicated in the temporal patterns of ketometabolism in cerebral microdialysis fluids of patients with traumatic brain injury, underscoring its significance in biochemical pathways w

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥90%

Nomes e identificadores

Pubchem Sid

508809649

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508809649

Sorrisos canónicos

CC(C)CC(=O)C(=O)O

IUPAC Name

4-methyl-2-oxopentanoic acid

InChIKey

BKAJNAXTPSGJCU-UHFFFAOYSA-N

INCHI

1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

SMILES isoméricas

CC(C)CC(=O)C(=O)O

WGK Alemanha

3

Número UN

3265

Peso molecular

130.14

Beilstein

1701823

Reaxy-Rn

1701823

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1701823&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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: Methyl-branched fatty acids Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain keto acid - Alpha-keto acid - Fatty acyl - Alpha-hydroxy ketone - Ketone - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aliphatic acyclic compound
• Descrição: 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: 2-oxo monocarboxylic acid

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

Alvos associados (humanos)

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)

Discover Target: SLC16A1

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

SLC16A3 Tchem Monocarboxylate transporter 4 (196 Activities)

Discover Target: SLC16A3

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

Alvos associados (não humanos)

Catharanthus roseus (29 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Heat sensitive; Moisture sensitive
• Índice de refração: 1.431
• Ponto de inflamação (°C): 83 °C
• Ponto de ebulição (°C): 85 °C
• Ponto de fusão (°C): 8-10°C
• Peso molecular: 130.139 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 130.063 Da
• Monoisotopic Mass: 130.063 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 126.000
• 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: 1