2-Chloro-1-(6-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one - ≥95% , CAS No.57368-84-0

CAS: 57368-84-0 Cat. No.: C332202 Molecular Weight: 239.7 EC Number: 838-462-8

GRADE & PURITY ≥95%

Synonyms

1-(chloroacetyl)-6-methoxy-1,2,3,4-tetrahydroquinoline | DTXSID201188380 | 2-Chloro-1-(3,4-dihydro-6-methoxy-1(2H)-quinolinyl)ethanone | 2-CHLORO-1-(6-METHOXY-3,4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE | AKOS000118097 | 2-chloro-1-(6-methoxy-1,2,3,4-tetrahydro

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product Application:

2-Chloro-1-(6-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one is a cysteine-reactive small-molecule fragment for chemoproteomic and ligandability studies for both traditionally druggable proteins as well as "undruggable," or difficult-to-target, proteins. This fragment electrophile, or "scout" fragment, can be used alone in fragment-based covalent ligand discovery or incorporated into bifunctional tools such as electrophilic PROTAC  molecules for targeted protein degradation as demonstrated by the Cravatt Lab Lab for E3 ligase discovery.

Specifications

Synonyms

1-(chloroacetyl)-6-methoxy-1, 2, 3, 4-tetrahydroquinoline | DTXSID201188380 | 2-Chloro-1-(3, 4-dihydro-6-methoxy-1(2H)-quinolinyl)ethanone | 2-CHLORO-1-(6-METHOXY-3, 4-DIHYDRO-2H-QUINOLIN-1-YL)ETHANONE | AKOS000118097 | 2-chloro-1-(6-methoxy-1, 2, 3, 4-tetrahydro

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488199354
• Canonical Smiles: COC1=CC2=C(C=C1)N(CCC2)C(=O)CCl
• IUPAC Name: 2-chloro-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
• InChIKey: XJPUWRWIBSSPSL-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClNO2/c1-16-10-4-5-11-9(7-10)3-2-6-14(11)12(15)8-13/h4-5,7H,2-3,6,8H2,1H3
• Isomeric SMILES: COC1=CC2=C(C=C1)N(CCC2)C(=O)CCl
• Molecular Weight: 239.7
• Reaxy-Rn: 30020775
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30020775&ln=

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: Anisoles Alkyl aryl ethers Tertiary carboxylic acid amides Chloroacetamides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Anisole - Alkyl aryl ether - Benzenoid - Chloroacetamide - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - 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

• Refractive Index: n20D1.56 (Predicted)
• Boil Point(°C): 464.82° C at 760 mmHg (Predicted)
• Melt Point(°C): 120.54° C (Predicted)
• Molecular Weight: 239.700 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 239.071 Da
• Monoisotopic Mass: 239.071 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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