3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid - ≥98% , CAS No.86879-39-2

CAS: 86879-39-2 Cat. No.: C335807 Molecular Weight: 240.25

GRADE & PURITY ≥98%

Synonyms

CMPF | 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid, analytical standard | 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC | CMPF | 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid | 2-FURANPROPIONIC ACID, 3-CARBOXY-4-METHYL-5-PROPYL- | AKOS030255099 |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

CMPF is an endogenous metabolite of furan fatty acids, naturally found in phospholipids, that is highly albumin-bound. CMPF functions to inhibit cellular transport and subsequent deiodination of thyroxine (T4). In addition, CMPF functions by displacing competitive T4 molecules from indirectly binding to albumin. It is believed that CMPF inhibits this binding by increasing the serum concentration of competitive binding molecules such as free fatty acids. Furthermore, CMPF is an organophosphate BChE (cholinesterase) inhibitor.

Application：

CMPF is a drug-binding inhibitor which is also a constituent of urine. CMPF can inhibit specific T4 binding in serum by increasing the free concentration of direct competitors.

Specifications

Synonyms

CMPF | 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic acid, analytical standard | 3-CARBOXY-4-METHYL-5-PROPYL-2-FURANPROPIONIC | CMPF | 3-carboxy-4-methyl-5-propyl-2-furanpropionic acid | 2-FURANPROPIONIC ACID, 3-CARBOXY-4-METHYL-5-PROPYL- | AKOS030255099 |

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• pKa: pKa: 4.38 (Predicted)

Names and Identifiers

• Canonical Smiles: CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
• IUPAC Name: 2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
• InChIKey: WMCQWXZMVIETAO-UHFFFAOYSA-N
• INCHI: 1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)
• Isomeric SMILES: CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
• Molecular Weight: 240.25
• Reaxy-Rn: 8151669
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8151669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Heterocyclic fatty acids
          • Level6 Furanoid fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Heterocyclic fatty acids
• Direct Parent: Furanoid fatty acids
• Alternative Parents: Furoic acids Furan-3-carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furanoid fatty acid - Furoic acid or derivatives - Furan-3-carboxylic acid - Furan-3-carboxylic acid or derivatives - Furoic acid - Dicarboxylic acid or derivatives - Furan - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.
• External Descriptors: Heterocyclic fatty 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

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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HEK293 (82097 Activities)

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Liver (3974 Activities)

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Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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Mus musculus (284745 Activities)

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Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

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Plasma (328 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol (~30 mg/ml), DMSO (~30 mg/ml), DMF (~30 mg/ml), ethanol : PBS (pH 7.2) 1:1 (~0.5 mg/ml), and water (0.5 mg/ml at 25° C).
• Refractive Index: n20D1.53 (Predicted)
• Boil Point(°C): ~400.83° C (Predicted)
• Melt Point(°C): ~166.27° C (Predicted)
• Molecular Weight: 240.250 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.1 Da
• Monoisotopic Mass: 240.1 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 289.000
• 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