2-Isopropylmalic acid - ≥97% , CAS No.3237-44-3

CAS: 3237-44-3 Cat. No.: I1456495 Fórmula: C₇H₁₂O₅ Peso molecular: 176.17 Número CE: 630-924-5

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

2-Isopropylmalic acid is an intermediate formed during leucine biosynthesis. Budding yeastSaccharomyces cerevisiaesecrets 2-isopropylmalic acid and helps in reduction of aluminum toxicity by forming chelate with Al ions, thereby preventing them from entering the cells.2-Isopropylmalic acid was employed as an internal standard in diagnostic model for pancreatic cancer using GC/MS-based human serum metabolomics.

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

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

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

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

IUPAC Name

2-hydroxy-2-propan-2-ylbutanedioic acid

InChIKey

BITYXLXUCSKTJS-UHFFFAOYSA-N

INCHI

1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)

SMILES isoméricas

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

WGK Alemanha

3

Peso molecular

176.17

Reaxy-Rn

1707897

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1707897&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxy fatty acids
• Alternative Parents: Short-chain hydroxy acids and derivatives Methyl-branched fatty acids Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Tertiary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Methyl-branched fatty acid - Short-chain hydroxy acid - Hydroxy fatty acid - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Tertiary alcohol - Carboxylic acid - Carboxylic acid derivative - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
• External Descriptors: dicarboxylic acid - 3-hydroxy carboxylic acid - 2-hydroxy carboxylic 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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive
• Ponto de fusão (°C): 144-146 °C
• Peso molecular: 176.170 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 176.068 Da
• Monoisotopic Mass: 176.068 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 198.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1