4-IBP - ≥99%(HPLC) , CAS No.155798-08-6

Name: 4-IBP - ≥99%(HPLC) , CAS No.155798-08-6
Brand: Aladdin Scientific
SKU: I286619
Availability: InStock

CAS: 155798-08-6 Cat. No.: I286619 Molecular Weight: 420.29

COA

Skip to the end of the images gallery

4-IBP - ≥99%(HPLC) CAS No(155798-08-6) by Aladdin Scientific

Skip to the beginning of the images gallery

AVAILABLE TO ORDER

GRADE & PURITY ≥99%(HPLC)

Synonyms

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications 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

🧪

Why this grade

≥99%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

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

📚

Literature proof

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

Specifications

Synonyms

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

Combines high affinity forσ1and moderate affinity forσ2sites. Centrally active following systemic administrationin vivo.

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

≥99%(HPLC)

Names and Identifiers

Pubchem Sid	504757016
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504757016
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
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
I2207745	Certificate of Analysis	Jun 10, 2025	I286619
I2207801	Certificate of Analysis	Jun 10, 2025	I286619
I2207809	Certificate of Analysis	Jun 10, 2025	I286619
I2207810	Certificate of Analysis	Jun 10, 2025	I286619
I2207811	Certificate of Analysis	Jun 10, 2025	I286619

Solubility	Solvent:DMSO, Max Conc. mg/mL: None, Max Conc. mM: 10; Solvent:ethanol, Max Conc. mg/mL: None, Max Conc. mM: 5
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