Isoindoline - ≥97% , CAS No.496-12-8

CAS: 496-12-8 Cat. No.: I123491 Molecular Weight: 119.16 Beilstein Registry Number: 111921 EC Number: 628-708-0

GRADE & PURITY ≥97%

Synonyms

A7388 | SCHEMBL2764305 | 1,2-dihydroisoindole | MFCD00605324 | SCHEMBL10612 | InChI=1/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2,(H,4,6 | 1,3-dihydro-2H-isoindole | LCZC2613 | TS-01612 | 4G7B55YCK6 | Isoindoline | iso-indoline | Isoindoline, 97% | AC-20744 | AKOS00028

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Used to make a chiral diamine catalyst from L-proline for the asymmetric acylation of alcohols.

Specifications

Synonyms

A7388 | SCHEMBL2764305 | 1, 2-dihydroisoindole | MFCD00605324 | SCHEMBL10612 | InChI=1/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2, (H, 4, 6 | 1, 3-dihydro-2H-isoindole | LCZC2613 | TS-01612 | 4G7B55YCK6 | Isoindoline | iso-indoline | Isoindoline, 97% | AC-20744 | AKOS00028

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758666
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758666
• Canonical Smiles: C1C2=CC=CC=C2CN1
• IUPAC Name: 2,3-dihydro-1H-isoindole
• InChIKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N
• INCHI: 1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
• Isomeric SMILES: C1C2=CC=CC=C2CN1
• WGK Germany: 3
• Molecular Weight: 119.16
• Beilstein: 111921
• Reaxy-Rn: 111921
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111921&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 Aralkylamines Benzenoids Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindole - Isoindoline - Aralkylamine - Benzenoid - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - 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)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: heat & air sensitive
• Refractive Index: 1.57
• Flash Point(°F): 201.2 °F
• Flash Point(°C): 94 °C
• Boil Point(°C): 113°C/25mmHg
• Melt Point(°C): 17°C
• Molecular Weight: 119.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 119.073 Da
• Monoisotopic Mass: 119.073 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 88.700
• 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