4-Chloro-2-(2-imidazolin-2-ylamino)isoindoline , CAS No.C668060

CAS: C668060 Cat. No.: C668060 Molecular Weight: 236.7

Synonyms

4-Chloro-2-(2-imidazolin-2-ylamino)isoindoline | 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindol-2-amine | BDBM81804 | BDF6143 | BDBM50179397 | PDSP1_001653 | PDSP2_001637 | PD091621 | CAS_76727-72-5 | 4-chloro-2-(2-imidazolin-2-ylamino)-iso

Storage

Room temperature

Specifications

Synonyms

4-Chloro-2-(2-imidazolin-2-ylamino)isoindoline | 4-chloro-N-(4, 5-dihydro-1H-imidazol-2-yl)-1, 3-dihydroisoindol-2-amine | BDBM81804 | BDF6143 | BDBM50179397 | PDSP1_001653 | PDSP2_001637 | PD091621 | CAS_76727-72-5 | 4-chloro-2-(2-imidazolin-2-ylamino)-iso

Storage

Room temperature

Product Properties

• ALogP: 1

Names and Identifiers

• Canonical Smiles: C1CN=C(N1)NN2CC3=C(C2)C(=CC=C3)Cl
• IUPAC Name: 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-dihydroisoindol-2-amine
• InChIKey: OYLPBTPLAUXYTB-UHFFFAOYSA-N
• INCHI: 1S/C11H13ClN4/c12-10-3-1-2-8-6-16(7-9(8)10)15-11-13-4-5-14-11/h1-3H,4-7H2,(H2,13,14,15)
• Isomeric SMILES: C1CN=C(N1)NN2CC3=C(C2)C(=CC=C3)Cl
• Molecular Weight: 236.7
• Reaxy-Rn: 5954050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5954050&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindoles
• Alternative Parents: Isoindolines Benzenoids Aryl chlorides Imidazolines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Aryl chloride - Aryl halide - Benzenoid - 2-imidazoline - Guanidine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
• 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)

NISCH Tclin Nischarin (2 Activities)

Discover Target: NISCH

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

NISCH Tclin Nischarin (304 Activities)

Discover Target: NISCH

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 236.700 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 236.083 Da
• Monoisotopic Mass: 236.083 Da
• Topological Polar Surface Area: 39.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 294.000
• 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