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Iupac Name:7-chloro-1H-quinazolin-4-one
CAS No.: 31374-18-2
Molecular Weight:180.591
Modify Date.: 2022-11-24 05:17

10g of compound BB1, formamidine acetate 8g (1.3eq) into 100ml eggplant-shaped flask, uniformly mixed, the microwave reaction 4πη (60percent power). After cooling, 30ml of water was added, the solid was washed and filtered to give the BB2 compound 10g, yield 95percent.4-Chloro-2-aminobenzoic acid(10.26, 60.0mmol) and formamidine acetate (12.5g, 120.0mmol]Into the 250mL ethylene glycol monomethyl ether, heated to 120 ° C, insulation reaction 16h, Cooled to room temperature, concentrated to dryness under reduced pressure, Washed with 0.0lmol / L ammonia to neutral, filtered and dried to give an off-white solid of 7-chloro-3H-quinazolin-4-one in a yield of 88.1percentReference 7-chloro-4(3H)-quinazolone 2-Amino-4-chlorobenzamide (85 mg, 0.5 mmol), [Cp * Ir (2, 2'-bpyO)(5.4 mg, 0.005 mmol, 1 molpercent), Cesium carbonate (49 mg, 0.15 mmol, 0.3 equiv.) And methanol (0.5 ml) were sequentially added to a dried 5 mL microwave reaction tube.The tube was nitrogen protected and placed in a single mode pressure microwave synthesizer (Discover CEM, USA). After the reaction mixture was reacted at 130 ° C for 2 hours, it was cooled to room temperature. Rotary evaporation to remove the solvent, Pure target compound was then obtained by column chromatography (developing solvent: petroleum ether / ethyl acetate), yield: 70percentExamples 13 to 21:; The reaction and the post-treatment were carried out in the same manner as in Example 5, for which, however, the type of the anthranilic acid derivative was changed. The results are shown in Table 4.At room temperature, Add p-chloroanthranilic acid (20 g, 116.56 mmol) to a 250 ml round bottom flask.Add formamide (50 mL, 1.26 mol), Heating to 130 ° C, and then heating up to 160 ° C when completely dissolved, The reaction was carried out for 5 h, and the reaction was completed by TLC. After cooling to room temperature, the reaction solution was poured into 400 ml of ice water and stirred.A large amount of solid is produced, suction filtered, dried, and recrystallized from ethanol to give an off-white intermediate 419.1g, yield 90.7percent, A mixture of compound 0301(17.2 g, 100 mmol) and formamide (20 mL) was stirred at 130 Example 22Preparation of NGeneral procedure: To a three necked flask, substituted anthranilic acid (1 meq.) was added in excess of formamide (6 meq). The reaction mixture was then heated at 140 °C for 4-6 h. The reaction was monitored with thin layer chromatography and upon completion; ice was added to the reaction mixture. The resultant solid was filtered, washed with water, dissolved in ethyl acetate, dried over MgSOGeneral procedure: 6, 7-dimethoxyquinazolin-4(3H)-one (6a) was prepared accordingto a similar procedure of Luth and Lowe [62], with formamidein replace of formamidine acetate. Briefly, a solution of 5a(5 g, 25.4 mmol) in formamide (30 mL) was heated to reflux for 4 h, cooled to rt and poured onto ice-water, extracted with ethyl acetate, washed with brine and dried over Na2SO4, After removal of thesolvent, the residue was purified by silica gel column to give 6, 7-dimethoxyquinazolin-4(3H)-one (6a) as a white solid (4.5 g, yield86percent). mp 310-312 °C (reference mp 300 °C [64]).Step 22a. Examples 13 to 21:; The reaction and the post-treatment were carried out in the same manner as in Example 5, for which, however, the type of the anthranilic acid derivative was changed. The results are shown in Table 4.

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1. Names and Identifiers
1.1 Name
1.2 Synonyms

7-chloro-1H-quinazolin-4-one 7-CHLORO-4(1H)-QUINAZOLINONE 7-Chloro-4(3H)-quinazolinone 7-Chloro-4(3H)-quinazolone 7-Chloro-4-hydroxyquinazoline 7-CHLORO-4-QUINAZOLINOL 7-Chloroquinazolin-4(3H)-one 7-CHLOROQUINAZOLIN-4-OL 7-Chloroquinazolin-4-one

1.3 CAS No.
1.4 CID
1.6 Molecular Formula
C8H5ClN2O (isomer)
1.7 Inchi
1.8 InChkey
1.9 Canonical Smiles
1.10 Isomers Smiles
2. Properties
2.1 Density
2.1 Melting point
251-253 °C
2.1 Boiling point
331.7 °C at 760 mmHg
2.1 Refractive index
2.1 Flash Point
154.4 °C
2.1 Precise Quality
2.1 PSA
2.1 logP
2.1 Appearance
White to Light yellow powder to crystal
2.2 pKa
2.3 StorageTemp
Inert atmosphere,Room Temperature
3. Safety and Handling
3.1 Specification

The 7-Chloroquinazolin-4(3H)-one, its cas register number is 31374-18-2. It also can be called as 4(3H)-Quinazolinone,7-chloro- and the IUPAC name about this chemical is 7-chloro-1H-quinazolin-4-one. It belongs to the following product categories, such as Alcohols and Derivatives and Heterocycles.

Physical properties about 7-Chloroquinazolin-4(3H)-one are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)Polar Surface Area: 46.01Å2; (8)Index of Refraction: 1.71; (9)Molar Refractivity: 47.055 cm3; (10)Molar Volume: 120.377 cm3; (11)Polarizability: 18.654x10-24cm3; (12)Surface Tension: 71.697 dyne/cm; (13)Enthalpy of Vaporization: 62.939 kJ/mol

Preparation: this chemical can be prepared by formamide and 2-amino-4-chloro-benzoic acid. This reaction will need reagent montmorillonite K-10 and microwave irradiation. The reaction time is 4 min. The yield is about 94 %.

Uses of 7-chloro-3H-quinazolin-4-one : it can be used to react with 4-bromo-butyric acid ethyl ester to produce 4-(7-chloro-4-oxo-4H-quinazolin-3-yl)-butyric acid ethyl ester. This reaction is a kind of Alkylation. It will need reagent dimethylformamide and K2CO3. The reaction time is 10 hour(s) with reaction temperature of 70 ℃. The yield is about 97 %.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1Cl)NC=NC2=O
(2)InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12) 


2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)

no data available


no data available


no data available


no data available

2.3 Other hazards which do not result in classification

no data available

7. Computational chemical data
  • Molecular Weight: 180.591g/mol
  • Molecular Formula: C8H5ClN2O
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.3
  • Exact Mass: 180.0090405
  • Monoisotopic Mass: 180.0090405
  • Complexity: 229
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 41.5
  • Heavy Atom Count: 12
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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