N-Benzylphthalimide - ≥98%(HPLC) , CAS No.2142-01-0

CAS: 2142-01-0 Cat. No.: N158874 Molecular Weight: 237.26 EC Number: 218-395-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

A815328 | 2-Mercaptoanisole | Cambridge id 5100224 | NSC 2771 | Triazene, 3,3-dimethyl-1-(p-chlorophenyl)- | SR-01000390068 | SY051983 | 2-Benzyl-isoindole-1,3-dione | 2-Benzylisoindole-1,3-dione | 4-[(2-chloro-4-nitro-phenyl)methylcarbamoylamino]benzenes

Storage

Room temperature

Shipped In

Normal

Overview

Description
N-Benzylphthalimide (NBPT), also known as 2-benzylisoindoline-1,3-dione, is an N-substituted phthalimide. It has been prepared by reacting phthalic anhydride with benzyl amine in glacial acetic acid. Vibrational spectra of NBPT has been recorded and assigned. NBPT is a roof-shaped molecule with a planar cyclic imide and a phenyl ring connected by a methylene group. Crystal structure of N-benzylphthalimide has parallel layers of phthalimides stack along the a axis. Application
N-Benzylphthalimide may be used in the following syntheses: 2-benzyl-1,1,3,3-tetraphenylisoindoline tailor-made highly fluorous porphyrin derivatives N-benzylisoindole

Specifications

Synonyms

A815328 | 2-Mercaptoanisole | Cambridge id 5100224 | NSC 2771 | Triazene, 3, 3-dimethyl-1-(p-chlorophenyl)- | SR-01000390068 | SY051983 | 2-Benzyl-isoindole-1, 3-dione | 2-Benzylisoindole-1, 3-dione | 4-[(2-chloro-4-nitro-phenyl)methylcarbamoylamino]benzenes

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185023
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185023
• Canonical Smiles: C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O
• IUPAC Name: 2-benzylisoindole-1,3-dione
• InChIKey: WITXFYCLPDFRNM-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO2/c17-14-12-8-4-5-9-13(12)15(18)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O
• WGK Germany: 3
• Molecular Weight: 237.26
• Reaxy-Rn: 193913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=193913&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Isoindoles N-substituted carboxylic acid imides Benzene and substituted derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Isoindole - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Benzenoid - Carboxylic acid imide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• External Descriptors: isoindoles

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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 118 °C
• Molecular Weight: 237.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 237.079 Da
• Monoisotopic Mass: 237.079 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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