tert-butyl 7-hydroxy-1,2,3,4-tetrahydroisoquinoline-2-carboxylate - ≥95% , CAS No.188576-49-0

CAS: 188576-49-0 Cat. No.: T677591 Peso molecular: 249.31 Número EC: 817-083-1

GRADE & PURITY ≥95%

Synonyms

tert-Butyl 7-hydroxy-3,4-dihydroisoquinoline-2(1H)-carboxylate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

tert-Butyl 7-hydroxy-3, 4-dihydroisoquinoline-2(1H)-carboxylate

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)O
• IUPAC Name: tert-butyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• InChIKey: SVWCQVGJRNYYBX-UHFFFAOYSA-N
• INCHI: 1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h4-5,8,16H,6-7,9H2,1-3H3
• Isómeros SMILES: CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)O
• Peso molecular: 249.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: 1-hydroxy-2-unsubstituted benzenoids Carbamate esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Carbamic acid ester - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 249.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.136 Da
• Monoisotopic Mass: 249.136 Da
• Topological Polar Surface Area: 49.800 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