IBZM , CAS No.84226-06-2

CAS: 84226-06-2 Cat. No.: I333289 Molecular Weight: 404.23

Synonyms

N-[[(2S)-1-Ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-3-iodo-6-methoxybenzamide | (S)-(-)-IBZM | (S)-N-(1-Ethyl-2-pyrrolidinyl)methyl-2-hydroxy-3-iodo-6-methoxybenzamide | Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-3-iodo-6-methoxy-, (S)- | IOLOP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IBZM is a halogenated benzamide derivative used as a potential radioligand for non-invasive quantification of D2-like dopamine receptors. The main purpose of a brain study with IBZM is the differentiation of Parkinson's disease from other neurodegenerative diseases

Specifications

Synonyms

N-[[(2S)-1-Ethyl-2-pyrrolidinyl]methyl]-2-hydroxy-3-iodo-6-methoxybenzamide | (S)-(-)-IBZM | (S)-N-(1-Ethyl-2-pyrrolidinyl)methyl-2-hydroxy-3-iodo-6-methoxybenzamide | Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-3-iodo-6-methoxy-, (S)- | IOLOP

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)I)OC
• IUPAC Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
• InChIKey: CANPFCFJURGKAX-JTQLQIEISA-N
• INCHI: 1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1
• Isomeric SMILES: CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2O)I)OC
• Molecular Weight: 404.23
• Reaxy-Rn: 4322848
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4322848&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: 3-halobenzoic acids and derivatives Methoxyphenols Benzamides Phenoxy compounds Anisoles Benzoyl derivatives O-iodophenols Methoxybenzenes 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Iodobenzenes Aryl iodides N-alkylpyrrolidines Vinylogous acids Amino acids and derivatives Secondary carboxylic acid amides Trialkylamines Azacyclic compounds Organic oxides Organoiodides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Salicylamide - Methoxyphenol - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Phenol ether - Phenoxy compound - Anisole - 2-iodophenol - Benzoyl - Methoxybenzene - 2-halophenol - Phenol - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - N-alkylpyrrolidine - Vinylogous acid - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Organooxygen compound - Organoiodide - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• External Descriptors: Not available

Data sources

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)

DRD2 Tclin D(2) dopamine receptor (2 Activities)

Discover Target: DRD2

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

DRD3 Tclin D(3) dopamine receptor (1 Activities)

Discover Target: DRD3

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

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

Discover Target: DRD1

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

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

Discover Target: DRD4

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

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 404.240 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 404.06 Da
• Monoisotopic Mass: 404.06 Da
• Topological Polar Surface Area: 61.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 356.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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