4-IBP is a chemical compound utilized in research applications that investigate the interactions between proteins and small molecules. It is particularly useful in the study of enzymatic mechanisms where it may act as an inhibitor or a transition-state analog, providing insights into the catalytic function of enzymes. Research involving 4-IBP is also significant in the field of material science, where it may be used to modify surface properties through the formation of self-assembled monolayers on various substrates. Additionally, 4-IBP is a relevant compound in the synthesis of phosphorus-containing polymers, which are of interest for their flame retardant properties and applications in optoelectronics.

Specifications

Synonyms

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid	528759882
Canonical Smiles	C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3
IUPAC Name	N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
InChIKey	HELCSESNNDZLFM-UHFFFAOYSA-N
INCHI	1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
Isomeric SMILES	C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3
Alternate CAS	155798-08-6
Molecular Weight	420.29
Reaxy-Rn	7037846
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7037846&ln=

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.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Piperidines
    - Subclass Benzylpiperidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Benzylpiperidines
Intermediate Tree Nodes	Not available
Direct Parent	N-benzylpiperidines
Alternative Parents	4-halobenzoic acids and derivatives Benzamides Phenylmethylamines Benzylamines Benzoyl derivatives Aralkylamines Iodobenzenes Aryl iodides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organoiodides Organooxygen compounds Organopnictogen compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	N-benzylpiperidine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Halobenzene - Iodobenzene - Benzenoid - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
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

3D Structure

Associated Targets(Human)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

A498 (42825 Activities)

Lot Number	Certificate Type	Date	Item
H2505423	Certificate of Analysis	Mar 24, 2025	I350047
H2505424	Certificate of Analysis	Mar 24, 2025	I350047

Solubility	Soluble to 10 mM in DMSO and to 5 mM in Ethanol
Refractive Index	n20D1.66 (Predicted)
Boil Point(°C)	516.54° C at 760 mmHg (Predicted)
Melt Point(°C)	219.97° C (Predicted)
Molecular Weight	420.300 g/mol
XLogP3	3.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	420.07 Da
Monoisotopic Mass	420.07 Da
Topological Polar Surface Area	32.299 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	368.000
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

4-IBP - ≥97% , CAS No.155798-12-2

Why this grade

Storage & shipping

Quality documents

Literature proof

Overview

Specifications

Documentation

📋 Safety Data Sheet (SDS)

✅ Certificate of Analysis (COA)

📊 Datasheet

🔬 Specification Sheet

Advanced Data

Molarity Calculator

Dilution Calculator

Reconstitution Calculator

Customer Reviews

View related series

Related Products