tert-butyl 4-(aminomethyl)-2,3-dihydro-1H-isoindole-2-carboxylate - ≥97% , CAS No.1394954-74-5

CAS: 1394954-74-5 Cat. No.: T964438 Molecular Weight: 248.320 EC Number: 970-045-7

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2=C(C1)C(=CC=C2)CN
• IUPAC Name: tert-butyl 4-(aminomethyl)-1,3-dihydroisoindole-2-carboxylate
• InChIKey: RFCDKBGFKMSGMK-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16/h4-6H,7-9,15H2,1-3H3
• Molecular Weight: 248.320

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 Carbamate esters Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoindoline - Isoindole - Aralkylamine - Benzenoid - Carbamic acid ester - Azacycle - Hydrocarbon derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - 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

Chemical and Physical Properties

• Molecular Weight: 248.320 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• 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