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4-Acetyl-3,5-dimethyl-2-pyrrolecarboxylic acid - 95%, high purity , CAS No.2386-28-9

COA

Grade & Purity:

≥95%

Cas Number: 2386-28-9
Molecular Weight: 181.19
PubChem CID: 223277
PubChem SID: 504757929

In stock

Item Number

A168909

Grouped product items
SKU	Size	Availability	Price	Qty
A168909-10g	10g	3	$33.90
A168909-50g	50g	5	$129.90

Basic Description

Synonyms	3,5-dimethyl-4-acetylpyrrole-2-carboxylic acid \| 4-Acetyl-3,5-dimethylpyrrole carboxylic acid \| Z56921394 \| AH-357/03462063 \| J-015243 \| STK282920 \| SMR000274100 \| SR-01000389010-1 \| HMS2701K16 \| InChI=1/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H
Specifications & Purity	≥95%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbonyl compounds
      - Level5 Ketones
        Level6 Aryl ketones
        Level7 Aryl alkyl ketones

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Pyrrole 2-carboxylic acids Substituted pyrroles Vinylogous amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Aryl alkyl ketone - Substituted pyrrole - Pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	504757929
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757929
IUPAC Name	4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
INCHI	InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)
InChIKey	SQFWNYAZHOVSPA-UHFFFAOYSA-N
Smiles	CC1=C(NC(=C1C(=O)C)C)C(=O)O
Isomeric SMILES	CC1=C(NC(=C1C(=O)C)C)C(=O)O
WGK Germany	3
Molecular Weight	181.19
Reaxy-Rn	141326
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=141326&ln=

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

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3 results found

Lot Number	Certificate Type	Date	Item
H2231113	Certificate of Analysis	Jun 09, 2025	A168909
H2231112	Certificate of Analysis	Jun 09, 2025	A168909
E2323194	Certificate of Analysis	Jun 21, 2022	A168909

Chemical and Physical Properties

Melt Point(°C)	205-207 °C
Molecular Weight	181.190 g/mol
XLogP3	1.000
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	181.074 Da
Monoisotopic Mass	181.074 Da
Topological Polar Surface Area	70.200 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	239.000
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

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