3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione - ≥97% , CAS No.5081-87-8

CAS: 5081-87-8 Cat. No.: C474327 Molecular Weight: 224.64 EC Number: 225-795-3

GRADE & PURITY ≥97%

Synonyms

AMY42087 | 2-Hydroxy-3,4-dimethoxybenzoicacid | D71193 | STL163825 | 3-(2-chloroethyl)-1H-quinazoline-2,4-dione | 2,4(1H,3H)-Quinazolinedione, 3-(2-chloroethyl)- | 3-(2-chloroethyl)-2,4(1H,3H)quinazolinedione | 3-(2-chloroethyl)-2,4-(1H,3H)-quinazolinedio

Storage

Room temperature

Overview

Description

3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione is a quinazolinedione derivative. It has been synthesized by reacting ethyl-2-aminobenzoate with ethyl chloroformate and ethanol amine.3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione may be used in the synthesis of ketanserin .

Specifications

Synonyms

AMY42087 | 2-Hydroxy-3, 4-dimethoxybenzoicacid | D71193 | STL163825 | 3-(2-chloroethyl)-1H-quinazoline-2, 4-dione | 2, 4(1H, 3H)-Quinazolinedione, 3-(2-chloroethyl)- | 3-(2-chloroethyl)-2, 4(1H, 3H)quinazolinedione | 3-(2-chloroethyl)-2, 4-(1H, 3H)-quinazolinedio

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488185621
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185621
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl
• IUPAC Name: 3-(2-chloroethyl)-1H-quinazoline-2,4-dione
• InChIKey: HWFSVCPXNLEACG-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl
• Molecular Weight: 224.64
• Reaxy-Rn: 653720
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=653720&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Benzenoids Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidone - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Urea - Lactam - Azacycle - Alkyl chloride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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)

LoVo (4724 Activities)

Explore this target

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

Associated Targets(non-human)

P388 (20296 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 195-197℃
• Molecular Weight: 224.640 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 224.035 Da
• Monoisotopic Mass: 224.035 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 283.000
• 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