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2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid - A solution in ethanol,≥96%, high purity , CAS No.64054-40-6
Basic Description
Synonyms
AKOS027288931 | MFCD11976917 | 7-[2-(3-Hydroxy-octyl)-5-oxo-pyrrolidin-1-yl]-heptanoic acid | 7-[2-(3-HYDROXYOCTYL)-5-OXOPYRROLIDIN-1-YL]HEPTANOIC ACID | BDBM50125403 | 2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid | CAY10580 | CAY-10580 | 7-(2-(3-
Specifications & Purity
≥96%, A solution in ethanol
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
2-(3-hydroxyoctyl)-5-oxo-1-pyrrolidineheptanoic acid is an 8-aza-9-oxo-15-hydroxy saturated analog of PGE2. It selectively binds the EP4 receptor (Kι = 35 nM) relative to the EP1, EP2, and EP3 receptors (Kι = 3,000, 2,000, and >3,000 nM, respectively). This chemical stimulates cAMP formation in excised murine ovaries. Prostaglandin E2 (PGE2) activates four E prostanoid (EP) receptors, EP1-4. EP4 is a Gs protein-coupled receptor that plays important roles in bone formation and resorption, cancer and atherosclerosis by elevating the second messenger cAMP.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Fatty Acyls
Subclass
Fatty acids and conjugates
Intermediate Tree Nodes
Not available
Direct Parent
Medium-chain fatty acids
Alternative Parents
Hydroxy fatty acids Heterocyclic fatty acids Amino fatty acids Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Secondary alcohols Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Medium-chain fatty acid - Amino fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Secondary alcohol - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
External Descriptors
Not available
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.
Product Properties
pKa
pKa: 4.77 (Predicted)
Ki Data
EP4: Ki= 35 nM; EP2: Ki= 2000 nM; EP1: Ki= 3000 nM; EP3: Ki= >3000 nM; TXA2R: Ki= >13 μM (HEK293 ebna cells )
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
7-[2-(3-hydroxyoctyl)-5-oxopyrrolidin-1-yl]heptanoic acid
INCHI
InChI=1S/C19H35NO4/c1-2-3-6-9-17(21)13-11-16-12-14-18(22)20(16)15-8-5-4-7-10-19(23)24/h16-17,21H,2-15H2,1H3,(H,23,24)
InChIKey
CBWGHEDGUILASE-UHFFFAOYSA-N
Smiles
CCCCCC(CCC1CCC(=O)N1CCCCCCC(=O)O)O
Isomeric SMILES
CCCCCC(CCC1CCC(=O)N1CCCCCCC(=O)O)O
UN Number
1170
Packing Group
II
Molecular Weight
341.49
Reaxy-Rn
1545727
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1545727&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in water (2.5 mg/ml at 25° C), PBS (pH 7.2) (~2.5 mg/ml), DMF (~10 mg/ml), DMSO (~10 mg/ml), and ethanol.
Refractive Index
n20D1.49 (Predicted)
Boil Point(°C)
78° C
Molecular Weight
341.500 g/mol
XLogP3
3.400
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
14
Exact Mass
341.257 Da
Monoisotopic Mass
341.257 Da
Topological Polar Surface Area
77.800 Ų
Heavy Atom Count
24
Formal Charge
0
Complexity
372.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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