tert-butyl N-[(1,2,3,4-tetrahydroquinolin-2-yl)methyl]carbamate - ≥95% , CAS No.953903-48-5

CAS: 953903-48-5 Cat. No.: T1003368 Molecular Weight: 262.35 EC Number: 831-083-9 PubChem CID: 16785660

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NCC1CCC2=CC=CC=C2N1
• IUPAC Name: tert-butyl N-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)carbamate
• InChIKey: GFGYULDAOAYOAA-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O2/c1-15(2,3)19-14(18)16-10-12-9-8-11-6-4-5-7-13(11)17-12/h4-7,12,17H,8-10H2,1-3H3,(H,16,18)
• Isomeric SMILES: CC(C)(C)OC(=O)NCC1CCC2=CC=CC=C2N1
• PubChem CID: 16785660
• Molecular Weight: 262.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Benzenoids Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 262.350 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 262.168 Da
• Monoisotopic Mass: 262.168 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 312.000
• 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