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3-(2,5-Dimethyl-1H-pyrrol-1-yl)aniline - 98%, high purity , CAS No.247225-33-8

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3-(2,5-Dimethyl-1H-pyrrol-1-yl)aniline - 98%, high purity , CAS No.247225-33-8

COA

Grade & Purity:

≥96%

Cas Number: 247225-33-8
Molecular Weight: 186.25
PubChem CID: 648465
PubChem SID: 488190987

In stock

Item Number

D168998

Grouped product items
SKU	Size	Availability	Price
D168998-1g	1g	7	$94.90
D168998-5g	5g	5	$425.90
D168998-25g	25g	2	$1,916.90

Basic Description

Synonyms	DTXSID70349458 \| 3-(2,5-Dimethyl-pyrrol-1-yl)-phenylamine \| SMR000009426 \| XJA22533 \| SR-01000430244-1 \| VS-02136 \| FT-0705637 \| J-015645 \| BBL009660 \| CCG-106261 \| MLS000029633 \| 3-(2,5-Dimethyl-1H-pyrrol-1-yl)aniline, AldrichCPR \| EU-0071125 \| EN300-312
Specifications & Purity	≥96%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Pyrroles
    - Subclass Substituted pyrroles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrroles
Subclass	Substituted pyrroles
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrroles
Alternative Parents	Aniline and substituted anilines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	1-phenylpyrrole - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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
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)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

CASP1 Tchem Caspase-1 (6235 Activities)

Discover Target: CASP1

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CASP7 Tchem Caspase-7 (3146 Activities)

Discover Target: CASP7

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

Pubchem Sid	488190987
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488190987
IUPAC Name	3-(2,5-dimethylpyrrol-1-yl)aniline
INCHI	InChI=1S/C12H14N2/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,13H2,1-2H3
InChIKey	PFZUTDHSWLXVSZ-UHFFFAOYSA-N
Smiles	CC1=CC=C(N1C2=CC=CC(=C2)N)C
Isomeric SMILES	CC1=CC=C(N1C2=CC=CC(=C2)N)C
Molecular Weight	186.25
Reaxy-Rn	15419518
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15419518&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

4 results found

Lot Number	Certificate Type	Date	Item
J2217372	Certificate of Analysis	Jul 04, 2022	D168998
J2217309	Certificate of Analysis	Jul 04, 2022	D168998
J2217367	Certificate of Analysis	Jul 04, 2022	D168998
K2426150	Certificate of Analysis	Jul 04, 2022	D168998

Chemical and Physical Properties

Molecular Weight	186.250 g/mol
XLogP3	2.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	186.116 Da
Monoisotopic Mass	186.116 Da
Topological Polar Surface Area	31.000 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	183.000
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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