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Basic Description
| Synonyms | ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)benzoate | 5159-70-6 | ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate | ethyl 4-(2,5-dimethyl-1h-pyrrol-1-yl)benzenecarboxylate | Ethyl 4-(2,5-dimethyl-1H-pyrrol-1-yl)-benzenecarboxylate | MLS000681501 | SMR000269168 | 4-(2,5-Dimethylpyr |
|---|---|
| Storage Temp | Room temperature |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Organoheterocyclic compounds
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Class
Pyrroles
- Subclass Substituted pyrroles
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Class
Pyrroles
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Superclass
Organoheterocyclic compounds
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrroles |
| Subclass | Substituted pyrroles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrroles |
| Alternative Parents | Benzoic acid esters Benzoyl derivatives Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-phenylpyrrole - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. |
| External Descriptors | Not available |
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Associated Targets(Human)
VDR
Tclin
Vitamin D receptor (26531 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HepG2 (196354 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HTT
Tchem
Huntingtin (19182 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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APEX1
Tchem
DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HPGD
Tchem
15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TGR
Thioredoxin glutathione reductase (28579 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Nfe2l2
Nuclear factor erythroid 2-related factor 2 (214 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
pos-1
Cytoplasmic zinc-finger protein (1690 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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mex-5
Zinc finger protein mex-5 (1676 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate |
|---|---|
| INCHI | InChI=1S/C15H17NO2/c1-4-18-15(17)13-7-9-14(10-8-13)16-11(2)5-6-12(16)3/h5-10H,4H2,1-3H3 |
| InChIKey | FIQJDBIRRVQTJN-UHFFFAOYSA-N |
| Smiles | CCOC(=O)C1=CC=C(C=C1)N2C(=CC=C2C)C |
| Isomeric SMILES | CCOC(=O)C1=CC=C(C=C1)N2C(=CC=C2C)C |
| Molecular Weight | 243.308 |
| Reaxy-Rn | 206019 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=206019&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 | 243.300 g/mol |
|---|---|
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 243.126 Da |
| Monoisotopic Mass | 243.126 Da |
| Topological Polar Surface Area | 31.200 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 274.000 |
| 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 |
Solution Calculators
Reviews
Customer Reviews
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