Doqualast

Base Information

• Chemical Name: Doqualast
• CAS No.: 64019-03-0
• Molecular Formula: C13H8 N2 O3
• Molecular Weight: 240.21
• Hs Code.: 2933990090
• UNII: N8F510M76F
• DSSTox Substance ID: DTXSID80214002
• Nikkaji Number: J33.092B
• Wikidata: Q27284702
• NCI Thesaurus Code: C65468
• ChEMBL ID: CHEMBL172498
• Mol file: 64019-03-0.mol

Synonyms:11-oxo-11H-pyrido(2,1-b)quinazoline-2-carboxylic acid;doqualast;SM 857;SM-857

Chemical Property of Doqualast

Chemical Property:

• Vapor Pressure: 7.96E-12mmHg at 25°C
• Melting Point: 354 °C
• Boiling Point: 524.4°C at 760 mmHg
• PKA: 4.00±0.20(Predicted)
• Flash Point: 271°C
• PSA: 71.67000
• Density: 1.46g/cm³
• LogP: 1.54590
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.05349212
• Heavy Atom Count: 18
• Complexity: 493

Purity/Quality:

99% ^*data from raw suppliers

DOQUALAST 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=NC3=C(C=C(C=C3)C(=O)O)C(=O)N2C=C1

Technology Process of Doqualast

There total 3 articles about Doqualast 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: 79.0%

1-(pyridin-2-yl)-1H-indole-5-carboxylic acid → 11-oxo-11H-pyrido[2,1-b]quinazoline-2-carboxylic acid (64019-03-0)

Guidance literature:

With tert.-butylnitrite; copper diacetate; In ethanol; at 70 ℃;

Reference yield: 48.0%

carbon monoxide (201230-82-2) + 2-bromopyrido<2,1-b>quinazolin-11(11H)-one (71937-21-8) → 11-oxo-11H-pyrido[2,1-b]quinazoline-2-carboxylic acid (64019-03-0)

Guidance literature:

With calcium hydroxide; nickel carbonyl; water; In N,N-dimethyl-formamide; at 110 - 115 ℃; under 2068.6 Torr;

DOI:10.1021/jm00175a020

Reference yield:

→ 11-oxo-11H-pyrido[2,1-b]quinazoline-2-carboxylic acid (64019-03-0)

Guidance literature:

upstream raw materials:

carbon monoxide

2-bromopyrido<2,1-b>quinazolin-11(11H)-one