2-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline - ≥99% , CAS No.16357-59-8

CAS: 16357-59-8 Cat. No.: E109326 Molecular Weight: 247.29 Beilstein Registry Number: 533048 EC Number: 240-418-2

GRADE & PURITY ≥99%

Synonyms

EEDQ | AKOS001075463 | AS-15469 | EN300-18587 | N-carbethoxy-2-ethoxy-1,2-dihydroquinoline | NSC147831 | NSC-147831 | MLS000069601 | Q10859667 | 1-carbethoxy-2-ethoxy-1,2-dihydroquinoline | Ethyl 1,2-dihydro-2-ethoxyquinoline-1-carboxylate | Ethyl 2-ethox

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

A irreversible membrane-bound receptor antagonist.

Specifications

Synonyms

EEDQ | AKOS001075463 | AS-15469 | EN300-18587 | N-carbethoxy-2-ethoxy-1, 2-dihydroquinoline | NSC147831 | NSC-147831 | MLS000069601 | Q10859667 | 1-carbethoxy-2-ethoxy-1, 2-dihydroquinoline | Ethyl 1, 2-dihydro-2-ethoxyquinoline-1-carboxylate | Ethyl 2-ethox

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Pubchem Sid: 488183059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183059
• Canonical Smiles: CCOC1C=CC2=CC=CC=C2N1C(=O)OCC
• IUPAC Name: ethyl 2-ethoxy-2H-quinoline-1-carboxylate
• InChIKey: GKQLYSROISKDLL-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3
• Isomeric SMILES: CCOC1C=CC2=CC=CC=C2N1C(=O)OCC
• WGK Germany: 3
• RTECS: VB2010000
• Molecular Weight: 247.29
• Beilstein: 533048
• Reaxy-Rn: 533048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=533048&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Benzenoids Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinolone - Dihydroquinoline - Benzenoid - Carbamic acid ester - Carbonic acid derivative - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in 95% Ethanol (50 mg/ml). Insoluble in water.
• Sensitivity: Heat sensitive; Moisture sensitive
• Boil Point(°C): 125-128°C
• Melt Point(°C): 62-67°C
• Molecular Weight: 247.290 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 247.121 Da
• Monoisotopic Mass: 247.121 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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

References

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