2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline - ≥95% , CAS No.4497-58-9

CAS: 4497-58-9 Cat. No.: T589156 Molecular Weight: 175.27 EC Number: 224-791-9 PubChem CID: 107292

GRADE & PURITY ≥95%

Synonyms

STK789028 | AKOS016039956 | KSNRDYQOHXQKAB-UHFFFAOYSA-N | SCHEMBL592819 | WS-02110 | AMY41314 | FT-0650949 | MFCD00957562 | W-109976 | W16294 | 1,2,3,4-Tetrahydro-2,2,4-trimethylquinoline | A1-24385 | 2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline | EINECS 2

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Overview

Product Application:

2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline is a reagent in the synthesis of tetrahydroquinoline sensitizers used for dye-sensitized solar cells. 2,2,4-Trimethyl-1,2,3,4-tetrahydroquinoline is also a reagent in the preparation of tetra- and pentacyclic derivatives of phenothiazinium photosensitizers which are used as photoantimicrobial agents.

Specifications

Synonyms

STK789028 | AKOS016039956 | KSNRDYQOHXQKAB-UHFFFAOYSA-N | SCHEMBL592819 | WS-02110 | AMY41314 | FT-0650949 | MFCD00957562 | W-109976 | W16294 | 1, 2, 3, 4-Tetrahydro-2, 2, 4-trimethylquinoline | A1-24385 | 2, 2, 4-Trimethyl-1, 2, 3, 4-tetrahydroquinoline | EINECS 2

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1CC(NC2=CC=CC=C12)(C)C
• IUPAC Name: 2,2,4-trimethyl-3,4-dihydro-1H-quinoline
• InChIKey: KSNRDYQOHXQKAB-UHFFFAOYSA-N
• INCHI: 1S/C12H17N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-7,9,13H,8H2,1-3H3
• Isomeric SMILES: CC1CC(NC2=CC=CC=C12)(C)C
• PubChem CID: 107292
• Molecular Weight: 175.27

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 Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Aralkylamine - Secondary aliphatic/aromatic amine - Benzenoid - Azacycle - Secondary 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 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

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 36-40°C
• Molecular Weight: 175.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 175.136 Da
• Monoisotopic Mass: 175.136 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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