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1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid - 97%, high purity , CAS No.56617-47-1

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1-(4-Methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid - 97%, high purity , CAS No.56617-47-1

COA

Grade & Purity:

≥97%

Cas Number: 56617-47-1
Molecular Weight: 235.2
PubChem CID: 2736758

In stock

Item Number

M185252

Grouped product items
SKU	Size	Availability	Price	Qty
M185252-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$80.90
M185252-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$362.90

Basic Description

Synonyms	1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid \| 56617-47-1 \| 1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid \| 1-(4-Methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylic acid \| MLS000123475 \| MFCD00227562 \| SMR000124066 \| 1-(4-methoxyphenyl)pyrrolid-2-one-4-ca
Specifications & Purity	≥97%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrrolidines
    - Subclass Phenylpyrrolidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolidines
Subclass	Phenylpyrrolidines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrrolidines
Alternative Parents	Methoxyanilines Pyrrolidine carboxylic acids Phenoxy compounds Oxoprolines Anisoles Methoxybenzenes Alkyl aryl ethers Pyrrolidine-2-ones Tertiary carboxylic acid amides Pyrroles Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1-phenylpyrrolidine - Methoxyaniline - Phenoxy compound - Anisole - Oxoproline - Phenol ether - Methoxybenzene - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Pyrrole - Tertiary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
External Descriptors	Not available
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)

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

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

HEK293 (82097 Activities)

Explore this target

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

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	1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
INCHI	InChI=1S/C12H13NO4/c1-17-10-4-2-9(3-5-10)13-7-8(12(15)16)6-11(13)14/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey	JIKAEHOGWAHVIJ-UHFFFAOYSA-N
Smiles	COC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
Isomeric SMILES	COC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
Molecular Weight	235.2
Reaxy-Rn	226896
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=226896&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	235.240 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	235.084 Da
Monoisotopic Mass	235.084 Da
Topological Polar Surface Area	66.800 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	310.000
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

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