3,3-Dimethylglutaric acid - 10mM in DMSO , CAS No.4839-46-7

CAS: 4839-46-7 Cat. No.: D424200 Fórmula: HOOCCH₂C(CH₃)₂CH₂COOH Peso molecular: 160.17 Beilstein Registry Number: 1765439 Número EC: 225-425-0

CALIDAD & PUREZA 10mM in DMSO

Synonyms

NSC 49114 | Glutaric acid,3-dimethyl- | D1322 | UNII-TF8F62R475 | .beta.,.beta.-Dimethylglutaric acid | MFCD00002716 | NCGC00247443-02 | Pentanedioic acid, 3,3-dimethyl- | b,b-Dimethylglutaric acid | AC-8755 | AM20100198 | BB 0305522 | Glutaric acid, 3,3-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Reactant involved in:Cyclodehydration of diols;Synthesis of conjugates of betulin derivatives used as anti-HIV agents;Preparation of dimeric peptide antagonists of IgG-FcRn interaction;Microwave-assisted protection of glutaraldehyde;Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition;Catalytic, asymmetric transannular aldolizations.

Especificaciones

Sinónimos

NSC 49114 | Glutaric acid,3-dimethyl- | D1322 | UNII-TF8F62R475 | .beta.,.beta.-Dimethylglutaric acid | MFCD00002716 | NCGC00247443-02 | Pentanedioic acid, 3,3-dimethyl- | b,b-Dimethylglutaric acid | AC-8755 | AM20100198 | BB 0305522 | Glutaric acid, 3,3-

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Nombres e identificadores

Pubchem Sid

528757827

Sonrisas canónicas

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

IUPAC Name

3,3-dimethylpentanedioic acid

InChIKey

DUHQIGLHYXLKAE-UHFFFAOYSA-N

INCHI

1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

160.17

Beilstein

1765439

Reaxy-Rn

1765439

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1765439&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: Dicarboxylic acids

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

Objetivos asociados (humanos)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)

Discover Target: SMAD3

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

Objetivos asociados (no humanos)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 103 °C
• Peso molecular: 160.170 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 160.074 Da
• Monoisotopic Mass: 160.074 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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