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CMPF

CAT: 0572-TRC-C595000-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C595000-10MGSize:10 mg
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CAS Number
86879-39-2
Synonyms
3-Carboxy-4-methyl-5-propyl-2-furanpropionic Acid; 3-Carboxy-4-methyl-5-propyl-2-furanpropanoic Acid; Propylurofuranic Acid; 2-(2-Carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic Acid;
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
CCCc1oc(CCC(=O)O)c(C(=O)O)c1C
Molecular Formula
C12H16O5
Molecular Weight
240.25
InChI
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)
Additionnal Information
IUPAC name: 2-(2-carboxyethyl)-4-methyl-5-propyl-furan-3-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Carboxy-4-Methyl-5-Propyl-2-Furanpropanoic Acid

2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a dicarboxylic acid and a furoic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropionate(2-) and a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.

CAS Number86879-39-2
PubChem CID123979
IUPAC Name2-(2-carboxyethyl)-4-methyl-5-propylfuran-3-carboxylic acid
Molecular FormulaC12H16O5
Molecular Weight240.25
XLogP1.9
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count17
Formal Charge0
Complexity289
SMILES
CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C
InChI
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)
InChIKey
WMCQWXZMVIETAO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Carboxy-4-Methyl-5-Propyl-2-Furanpropanoic Acid
CAS: 86879-39-2
CID: 123979
Formula: C12H16O5
MW: 240.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight240.25
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass240.09977361
Monoisotopic Mass240.09977361
Topological Polar Surface Area87.7 Ų
Heavy Atom Count17
Formal Charge0
Complexity289
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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