Tert-butyl 3-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate - ≥96% , CAS No.104668-15-7

CAS: 104668-15-7 Cat. No.: T1072114 Molecular Weight: 261.31 EC Number: 872-878-0 PubChem CID: 12190329

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C=O
• IUPAC Name: tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
• InChIKey: RQBSVZLMTABKNG-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-7,10,13H,8-9H2,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)N1CC2=CC=CC=C2CC1C=O
• PubChem CID: 12190329
• Molecular Weight: 261.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Benzenoids Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Benzenoid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aldehyde - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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: 261.320 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 261.136 Da
• Monoisotopic Mass: 261.136 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1