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2-(2,5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid , CAS No.130016-75-0

CAS: 130016-75-0 Cat. No.: D668352 Molecular Weight: 243.3 EC Number: 843-160-4 PubChem CID: 654761
COA
2-(2,5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid - CAS No(130016-75-0) by Aladdin Scientific
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Synonyms
2-(2,5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid | 2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid | MLS000072791 | 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid | SMR000010168 | BAS 01191302 | TimTec1_008209 | cid_654761 | BDBM40576 | HMS
Storage
Room temperature
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1mg
D668352-1mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

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5mg
D668352-5mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.

$1,999.90

$2,999.90
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
2-(2, 5-Dimethyl-pyrrol-1-yl)-3-phenyl-propionic acid | 2-(2, 5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid | MLS000072791 | 2-(2, 5-dimethyl-1H-pyrrol-1-yl)-3-phenylpropanoic acid | SMR000010168 | BAS 01191302 | TimTec1_008209 | cid_654761 | BDBM40576 | HMS
Storage
Room temperature
Product Properties
ALogP3.1
Names and Identifiers
Canonical SmilesCC1=CC=C(N1C(CC2=CC=CC=C2)C(=O)O)C
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-phenylpropanoic acid
InChIKeyCIUPYBFUPLMRLH-UHFFFAOYSA-N
INCHI1S/C15H17NO2/c1-11-8-9-12(2)16(11)14(15(17)18)10-13-6-4-3-5-7-13/h3-9,14H,10H2,1-2H3,(H,17,18)
Isomeric SMILES CC1=CC=C(N1C(CC2=CC=CC=C2)C(=O)O)C
PubChem CID 654761
Molecular Weight 243.3

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentPhenylpropanoic acids
Alternative Parents Amphetamines and derivatives  Alpha amino acids and derivatives  Substituted pyrroles  Heteroaromatic compounds  Monocarboxylic acids and derivatives  Carboxylic acids  Azacyclic compounds  Organopnictogen compounds  Organonitrogen compounds  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAromatic heteromonocyclic compounds
Substituents 3-phenylpropanoic-acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Aromatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
PTPN7 Tchem Tyrosine-protein phosphatase non-receptor type 7 (1 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
POLB Tchem DNA polymerase beta (23632 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR4A1 Tchem Nuclear receptor subfamily 4 group A member 1 (458 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BLM Tchem Bloom syndrome protein (4248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Cruzipain (33337 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GCN5 Histone acetyltransferase GCN5 (89 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Dusp6 Dual specificity protein phosphatase 6 (459 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pfk 6-phospho-1-fructokinase (7870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mapt Microtubule-associated protein tau (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NS1 Nonstructural protein 1 (33327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Molecular Weight243.300 g/mol
XLogP33.100
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass243.126 Da
Monoisotopic Mass243.126 Da
Topological Polar Surface Area42.200 Ų
Heavy Atom Count18
Formal Charge0
Complexity276.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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