CID 7018323

Base Information

• Chemical Name: CID 7018323
• CAS No.: 16499-57-3
• Molecular Formula: C8H5FN2O
• Molecular Weight: 164.139
• Hs Code.: 2933990090
• Mol file: 16499-57-3.mol

Synonyms:nchembio866-comp42

Chemical Property of CID 7018323

Chemical Property:

• Vapor Pressure: 0.00174mmHg at 25°C
• Melting Point: 246.0 to 250.0 °C
• Refractive Index: 1.642
• Boiling Point: 293.3 °C at 760 mmHg
• PKA: 0.51±0.20(Predicted)
• Flash Point: 131.2 °C
• PSA: 46.01000
• Density: 1.44 g/cm³
• LogP: 1.47450
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.03859095
• Heavy Atom Count: 12
• Complexity: 229

Purity/Quality:

99% ^*data from raw suppliers

7-Fluoro-4(3H)-quinazolinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)NC=NC2=O
• Uses: 7-Fluoro-4-quinazolone is a fluorinated quinazolin-4(3H)-one with poly(ADP-ribose)polymerase-1 (PARP-1) inhibitory activity.It is also used as an intermediate in the preparation of the aurora kinase inhibitor AZD1152 (A808100). 7-Fluoro-4(3H)-quinazolinone is a fluorinated quinazolin-4(3H)-one with poly(ADP-ribose)polymerase-1 (PARP-1) inhibitory activity. 7-Fluoro-4(3H)-quinazolinone is also used as an intermediate in the preparation of the aurora kinase inhibitor AZD1152 (A808100).

Technology Process of CID 7018323

There total 18 articles about CID 7018323 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

formamide (77287-34-4,77287-35-5,60100-09-6) + 2-amino-4-fluoro-benzoic acid ethyl ester (117324-05-7) → 7-fluoro-3H-quinazolin-4-one (16499-57-3)

Guidance literature:

With ammonium formate; at 140 ℃;

DOI:10.1021/jm020143r

Reference yield: 99.6%

4-fluoroanthranilic acid (446-32-2) + formamidine acetic acid (3473-63-0) → 7-fluoro-3,4-dihydroquinazolin-4-one (16499-57-3)

Guidance literature:

In ethanol; for 11h; Time; Reflux;

Reference yield: 99.0%

4-fluoroanthranilic acid (446-32-2) + formamidine acetic acid (3473-63-0) → 7-fluoro-3H-quinazolin-4-one (16499-57-3)

Guidance literature:

In ethanol; for 24h;

upstream raw materials:

4-fluoroanthranilic acid

formamidine acetic acid

formamidine hydrochloride

formamide

Downstream raw materials:

7-fluoro-6-nitro-3H-quinazolin-4-one

7-(2-methoxyethoxy)-3,4-dihydroquinazolin-4-one

4-(3-phenylpropylamino)-7-(2-chloroethoxy)quinazoline

7-(benzyloxy)quinazolin-4(3H)-one

Refernces

• 1、 Cai, Jin,Li, Lili,Hong, Kwon Ho,Wu, Xiaoqing,Chen, Junqing,Wang, Peng,Cao, Meng,Zong, Xi,Ji, Min. "Discovery of 4-aminoquinazoline - Urea derivatives as Aurora kinase inhibitors with antiproliferative activity". . p. 5813 - 5823. Retrieved 2014.
• 2、 Peng, Li-Ping,Nagarajan, Sangaraiah,Rasheed, Syed,Zhou, Cheng-He. "Synthesis and biological evaluation of a new class of quinazolinone azoles as potential antimicrobial agents and their interactions with calf thymus DNA and human serum albumin". . p. 222 - 229. Retrieved 2015.
• 3、 Dung, Do T. M.,Park, Eun J.,Anh, Duong T.,Hai, Pham-The,Huy, Le D.,Jun, Hye W.,Kwon, Joo-Hee,Young Ji,Kang, Jong S.,Tung, Truong T.,Dung, Phan T. P.,Han, Sang-Bae,Nam, Nguyen-Hai. "Design, synthesis, and evaluation of novel (E)-N'-(3-allyl-2-hydroxy)benzylidene-2-(4-oxoquinazolin-3(4H)-yl)acetohydrazides as antitumor agents". . . Retrieved 2021/10/25.