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

CAS: 5081-87-8 Cat. No.: C474327 Peso molecular: 224.64 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488185621
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185621
• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl
• Peso molecular: 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
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

LoVo (4724 Activities)

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Objetivos asociados (no humanos)

P388 (20296 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 195-197℃
• Peso molecular: 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